2-氯苯亚甲基丙二腈

2-氯苯亚甲基丙二腈 基本信息
CAS号 2698-41-1 分子式 C10H5ClN2
分子量 188.61300 精确质量 　188.01400
PSA 　47.58000 LogP 　2.77056
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
2698-41-1
3D弹球模型：
立即前往扯扯看
分子式：
C10H5ClN2
分子量：
188.61300
中文名称：
2-氯苯亚甲基丙二腈
英文名称：
2-[(2-chlorophenyl)methylidene]propanedinitrile
中文别名：
2-氯苯亚甲基丙二腈;
邻氯苄叉缩丙二腈
英文别名：
2-[(2-chlorophenyl)methylidene]propanedinitrile;
ortho-chlorobenzalmalononitrile;
o-Chlorobenzylidenemalonic nitrile;
(o-Chlorobenzylidene)malononitrile;
2-(2-chlorophenylmethylene)malononitrile;
2-(2-Chlorobenzylidene)malononitrile;
2-Chlorobmn;
CS (lacrimator);
[(2-Chlorophenyl)methylene]malononitrile;
2-Chlorobenzylidenemalononitrile;
o-Chlorobenzalmalononitrile;
2-CHLOROBENZALMALONONITRILE;
Alonitrile;
ortho-chlorophenylmethylene-malononitrile;
2-(2-chlorophenyl)-1,1-dicyanoethylene
精确分子量/精确质量：
188.01400
极性分子表面积/PSA：
47.58000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
220-278-9
InChI：
InChI=1/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H

物化性质展开↓

外观与性状：
白色结晶固体带有一种辛辣的气味
密度：
1.296 g/cm3
熔点：
95ºC
沸点：
310-315ºC
闪点：
148ºC
水溶解性：
0.1-0.5 g/100 mL at 16℃
折射率：
1.623
蒸汽压：
0.000527mmHg at 25°C
存储条件/存储方法：
库房低温通风干燥,与食品原料,氧化剂分开存放,专人管理

安全信息展开↓

包装等级：
I
风险类别：
6.1(a)
海关代码：
2926909090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R36/37/38
安全说明：
26-27-37/39-45-36/37/39
RTECS号：
OO3675000
危险标志：
T:Toxic;

合成路线查看所有的合成路线

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  • 2698-41-1

    2-氯苯亚甲基丙二腈

  • 89-98-5

    2-氯苯甲醛

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    苯乙酮

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  • 109-77-3

    丙二腈

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  • 2698-41-1

    2-氯苯亚甲基丙二腈

  • +

  • 3300-67-2

    (Z)-3-(2-chlorophenyl)-1-phenylprop-2-en-1-one

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    邻氯苄醇

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    2-氯苯亚甲基丙二腈

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
OO3675000
CHEMICAL NAME :
Malononitrile, o-chlorobenzylidene-
CAS REGISTRY NUMBER :
2698-41-1
BEILSTEIN REFERENCE NO. :
1866635
LAST UPDATED :
199712
DATA ITEMS CITED :
60
MOLECULAR FORMULA :
C10-H5-Cl-N2
MOLECULAR WEIGHT :
188.62
WISWESSER LINE NOTATION :
NCYCN&U1R BG

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Human
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Human - man
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Human - man
TYPE OF TEST :
Open irritation test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
TYPE OF TEST :
Open irritation test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Open irritation test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - guinea pig
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - guinea pig
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Human
DOSE/DURATION :
1500 ug/m3/90M
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - conjunctive irritation Lungs, Thorax, or Respiration - cough Lungs, Thorax, or Respiration - other changes
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
178 mg/kg
TOXIC EFFECTS :
Gastrointestinal - gastritis
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1806 mg/m3/45M
TOXIC EFFECTS :
Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Lungs, Thorax, or Respiration - acute pulmonary edema Blood - hemorrhage
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
48 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
28 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory stimulation Kidney, Ureter, Bladder - other changes
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
282 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2753 mg/m3/20M
TOXIC EFFECTS :
Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Lungs, Thorax, or Respiration - acute pulmonary edema Blood - hemorrhage
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
32320 ug/kg
TOXIC EFFECTS :
Immunological Including Allergic - decrease in humoral immune response
TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
47700 ug/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - other changes
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
2600 mg/m3/23M
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - other changes
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
143 mg/kg
TOXIC EFFECTS :
Behavioral - coma Lungs, Thorax, or Respiration - other changes Skin and Appendages - hair
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
1802 mg/m3/10M
TOXIC EFFECTS :
Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Lungs, Thorax, or Respiration - acute pulmonary edema Blood - hemorrhage
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
32065 ug/kg
TOXIC EFFECTS :
Blood - other changes
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
8 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - somnolence (general depressed activity) Gastrointestinal - hypermotility, diarrhea
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
212 mg/kg
TOXIC EFFECTS :
Behavioral - coma Lungs, Thorax, or Respiration - other changes Skin and Appendages - hair
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
2326 mg/m3/10M
TOXIC EFFECTS :
Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Lungs, Thorax, or Respiration - acute pulmonary edema Blood - hemorrhage
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
73 mg/kg
TOXIC EFFECTS :
Behavioral - coma Lungs, Thorax, or Respiration - other changes Skin and Appendages - hair
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
100 mg/m3/6H/14D-I
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Related to Chronic Data - death
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1500 ug/m3/6H/13W-I
TOXIC EFFECTS :
Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Endocrine - changes in thymus weight Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
10 mg/m3/6H/14D-I
TOXIC EFFECTS :
Related to Chronic Data - death
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3 mg/m3/6H/13W-I
TOXIC EFFECTS :
Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
160 mg/kg/10D-I
TOXIC EFFECTS :
Liver - changes in liver weight Endocrine - changes in thymus weight Immunological Including Allergic - decrease in humoral immune response
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
DOSE :
6 mg/m3/5M
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

MUTATION DATA

TYPE OF TEST :
Sister chromatid exchange
TEST SYSTEM :
Rodent - hamster Lung
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 282,231,1992 *** REVIEWS *** ACGIH TLV-Not classifiable as a human carcinogen DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 ACGIH TLV-CL 0.39 mg/m3 (0.05 ppm) (skin) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 *** U.S. STANDARDS AND REGULATIONS *** MSHA STANDARD-air:TWA 0.05 ppm (0.4 mg/m3) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: 3,50,1971 OSHA PEL (Gen Indu):8H TWA 0.05 ppm (0.4 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1910.1000,1994 OSHA PEL (Construc):8H TWA 0.05 ppm (0.4 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1926.55,1994 OSHA PEL (Shipyard):8H TWA 0.05 ppm (0.4 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1915.1000,1993 OSHA PEL (Fed Cont):8H TWA 0.05 ppm (0.4 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 41,50-204.50,1994 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 0.05 ppm (0.4 mg/m3);Skin JAN 1993 OEL-BELGIUM:STEL 0.05 ppm (0.4 mg/m3);Skin JAN 1993 OEL-DENMARK:STEL 0.05 ppm (0.4 mg/m3);Skin JAN 1993 OEL-FRANCE:STEL 0.05 ppm (0.4 mg/m3) JAN 1993 OEL-THE NETHERLANDS:TWA 0.05 ppm (0.4 mg/m3);Skin JAN 1993 OEL-THE PHILIPPINES:.TWA 05 ppm (0.4 mg/m3) JAN 1993 OEL-SWITZERLAND:TWA 0.05 ppm (0.4 mg/m3);Skin JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO o-CHLOROBENZYLIDENEMALONONITRILE-air:CL 0.05 ppm (Sk) REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
    Product Name:      [(2-Chlorophenyl)methylene]malononitrile    
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
Section 3. Composition/information on ingredients.
    Ingredient name:        [(2-Chlorophenyl)methylene]malononitrile    
    CAS number:        2698-41-1    
Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    
Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.
Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.
Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualified    
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Store in closed vessels.
    Storage:
Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.
Section 9. Physical and chemical properties
    Appearance:        Not specified    
    Boiling point:        No data    
    No data
    Melting point:
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C10H5ClN2    
    Molecular weight:        188.6    
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride.
Section 11. Toxicological information
    No data.
Section 12. Ecological information
    No data.
Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.
Section 14. Transportation information
    Non-harzardous for air and ground transportation.
Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2926909090

概述：
2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积:47.6

7.重原子数量:13

8.表面电荷:0

9.复杂度:283

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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