二氯丙二腈

二氯丙二腈 基本信息
CAS号 13063-43-9 分子式 C3Cl2N2
分子量 134.95200 精确质量 　133.94400
PSA 　47.58000 LogP 　1.20746
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 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：
13063-43-9
3D弹球模型：
立即前往扯扯看
分子式：
C3Cl2N2
分子量：
134.95200
中文名称：
二氯丙二腈
英文名称：
Dichloromalononitrile
中文别名：
二氯丙二腈;
二氯丙二腈,96%
英文别名：
Dichloromalononitrile;
2,2-dichloropropanedinitrile;
DICHLOROMALONONITRILE
精确分子量/精确质量：
133.94400
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。
贝尔斯坦号/MDL：
MFCD00001841
EINECS：
235-955-4
BRN：
906848
InChI：
The Key: NCWGPYPDPWOJKC-UHFFFAOYSA-N

物化性质展开↓

密度：
1.312 g/mL at 25 °C(lit.)
沸点：
97 °C(lit.)
闪点：
>230 °F
折射率：
n20/D 1.431(lit.)
蒸汽压：
42.5mmHg at 25°C
存储条件/存储方法：

常温密闭，阴凉通风干燥

稳定性相关：

常温常压下稳定

避免的物料 氧化物

其它信息：

1.       性状：无色液体

2.       密度（g/mL,25℃）：1.310

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：未确定

5.       沸点（ºC,常压）：96-94

6.       沸点（ºC，0.1mmHg）：未确定

7.       折射率：1.4335

8.       闪点（ºC）：>110

9.       比旋光度（º）：未确定

10.    自燃点或引燃温度（ºC）：未确定

11.    蒸气压（20ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）：未确定

13.    燃烧热（KJ/mol）：未确定

14.    临界温度（ºC）：未确定

15.    临界压力（KPa）：未确定

16.    油水（辛醇/水）分配系数的对数值：未确定

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：未确定

安全信息展开↓

包装等级：
III
风险类别：
6.1
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：
R23/24/25
安全说明：
S26-S27-S37/39
RTECS号：
OO3740000
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S27:立刻除去所有污染衣物。
:
危险标志：
T:Toxic;

合成路线查看所有的合成路线

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    二氯丙二腈

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    Sulfonium, dimethyl-, dicyanomethylide

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    二氯丙二腈

化学图谱

  1. 二氯丙二腈核磁图(13CNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
OO3740000
CHEMICAL NAME :
Malononitrile, dichloro-
CAS REGISTRY NUMBER :
13063-43-9
BEILSTEIN REFERENCE NO. :
0906848
LAST UPDATED :
199801
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C3-Cl2-N2
MOLECULAR WEIGHT :
134.95
WISWESSER LINE NOTATION :
NCXGGCN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555050 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
130 mg/kg
TOXIC EFFECTS :
Behavioral - food intake (animal) Behavioral - muscle weakness Lungs, Thorax, or Respiration - pulmonary emboli
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555050
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
10 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#02779
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>126 mg/kg
TOXIC EFFECTS :
Behavioral - food intake (animal) Behavioral - muscle weakness Lungs, Thorax, or Respiration - pulmonary emboli
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555050 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X5842 No. of Facilities: 7 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 1822 (estimated) No. of Female Employees: 272 (estimated)
毒理学数据：

1.        急性毒性：大鼠口服LD50：130mg/kg；小鼠腹腔LD50：10mg/kg；兔子口服LD50：>126mg/kg

2.        皮肤眼睛刺激数据：兔子皮肤标准刺激测试：200 uL/24HREACTION SEVERITY : Severe

主要的刺激性影响：

在皮肤上面：刺激皮肤和粘膜

在眼睛上面：刺激的影响，强烈刺激性，伤害眼睛，催泪效果

致敏作用：没有已知的敏化现象

生态数据：

通常对水体是稍微有害的，不要将未稀释或大量产品接触地下水，水道或污水系统，未经政府许可勿将材料排入周围环境。

MSDS 展开↓

Name: Dichloromalononitrile 97% Material Safety Data Sheet
Synonym: Malononitrile, dichloro
CAS: 13063-43-9
Section 1 - Chemical Product   MSDS Name:Dichloromalononitrile 97% Material Safety Data Sheet
Synonym:Malononitrile, dichloro
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13063-43-9 Dichloromalononitrile 97 235-955-4
Hazard Symbols: T
Risk Phrases: 23/24/25
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed.Lachrymator (substance which increases the flow of tears).Toxic.
Potential Health Effects
Eye:
Causes severe eye irritation. Lachrymator (substance which increases the flow of tears). May cause chemical conjunctivitis and corneal damage.
Skin:
Causes severe skin irritation.
Ingestion:
Harmful if swallowed. May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
May cause respiratory tract irritation. May cause burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, and vomiting.
Chronic:
Effects may be delayed.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do not use mouth-to-mouth resuscitation if victim ingested or inhaled the substance; induce artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device.
Notes to Physician:
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Do not get in eyes, on skin, or on clothing. Do not ingest or inhale. Use only in a chemical fume hood. Do not breathe vapor.
Storage:
Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13063-43-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Wear a NIOSH/MSHA or European Standard EN 149 approved full-facepiece airline respirator in the positive pressure mode with emergency escape provisions.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Clear liquid
Color: clear yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 97 deg C @ 760.00mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: 1.3120g/cm3
Molecular Formula: C3Cl2N2
Molecular Weight: 134.95
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, excess heat.
Incompatibilities with Other Materials:
Strong acids, strong bases, strong oxidizing agents, strong reducing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide, chloride fumes.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 13063-43-9: OO3740000 LD50/LC50:
CAS# 13063-43-9: Draize test, rabbit, skin: 200 uL/24H Severe; Oral, rabbit: LD50 = >126 mg/kg; Oral, rat: LD50 = 130 mg/kg.
LD50: Oral, rat = 130 Carcinogenicity:
Dichloromalononitrile - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: II
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: II
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: II
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 13063-43-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13063-43-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13063-43-9 is not listed on the TSCA inventory.
It is for research and development use only.

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↓

分子结构数据

1、   摩尔折射率：25.43

2、   摩尔体积（m3/mol）：87.6

3、   等张比容（90.2K）：240.0

4、   表面张力（dyne/cm）：56.3

5、   极化率（10-24cm3）：10.08

计算化学数据

1.疏水参数计算参考值（XlogP）:1.1

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:0

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:7

8.表面电荷:0

9.复杂度:136

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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