1,3-二氯-4-三甲基苯

1,3-二氯-4-三甲基苯 基本信息
CAS号 13014-18-1 分子式 C7H3Cl5
分子量 264.36400 精确质量  261.86800
PSA  0.00000 LogP  4.82010

基本信息 展开↓

CAS号:
13014-18-1
3D弹球模型:
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分子式:
C7H3Cl5
分子量:
264.36400
中文名称:
1,3-二氯-4-三甲基苯
英文名称:
2,4-Dichlorobenzotrichloride
中文别名:
1,3-二氯-4-三甲基苯;
2,4-二氯三氯甲苯;
2,4-二氯三氯苄;
α,α,α,2,4-五氯甲苯
英文别名:
2,4-Dichlorobenzotrichloride;
2,4-Dichloro-1-(trichloromethyl)benzene;
2,4-dichloro-1-(trichloromethyl)benzene;
α,α,α,2,4-Pentachlorotoluene;
2,4-DICHLOROBENZOTRICHLORIDE
精确分子量/精确质量:
261.86800
极性分子表面积/PSA:
0.00000
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:
MFCD00018818
EINECS:
235-868-1
InChI:
InChI=1/C7H3Cl5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H

生产制备方法及用途展开↓

制备方法


医药、化工。

用途简介


用途


医药、化工。

物化性质展开↓

外观与性状:
透明液体
密度:
1.605 g/cm1.605 g/cm3
熔点:
49°C
沸点:
288°C
闪点:
> 112ºC
折射率:
1.583
蒸汽压:
0.00256mmHg at 25°C
其它信息:

1.       性状:未确定

2.       密度(g/mL,25):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):49

5.       沸点(ºC,常压):288

6.       沸点(ºC5mmHg):未确定

7.       折射率:未确定

8.       闪点(ºC):未确定

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↓

海关代码:
2903999090
危险类别码:
R34
安全说明:
S26-S36/37/39
RTECS号:
CZ5475020

合成路线查看所有的合成路线

  • 95-73-8

    2,4-二氯甲苯

  • 13014-18-1

    1,3-二氯-4-三甲基苯

  • 42413-03-6

    3-氯-4-甲基苯磺酰氯

  • 13014-18-1

    1,3-二氯-4-三甲基苯

化学图谱

  1. 2,4-二氯三氯甲苯质谱(MS)

  2. 2,4-二氯三氯甲苯核磁图(13CNMR)

  3. 2,4-二氯三氯甲苯核磁图(1HNMR)

  4. 2,4-二氯三氯甲苯红外图谱(IR1)

  5. 2,4-二氯三氯甲苯红外图谱(IR2)

  6. 2,4-二氯三氯甲苯红外图谱(IR3)

  7. 2,4-二氯三氯甲苯Raman光谱

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CZ5475020
CHEMICAL NAME :
Benzene, 2,4-dichloro-1-(trichloromethyl)-
CAS REGISTRY NUMBER :
13014-18-1
BEILSTEIN REFERENCE NO. :
0514239
LAST UPDATED :
199710
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C7-H3-Cl5
MOLECULAR WEIGHT :
264.35

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
DOSE/DURATION :
333 ug/plate
REFERENCE :
EMMUEG Environmental and Molecular Mutagenesis. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.10- 1987- Volume(issue)/page/year: 19(Suppl 21),2,1992
毒理学数据:

1.        致突变数据:鼠伤寒沙门氏菌基因突变测试:333ug/plate

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name 2,4-Dichlorobenzotrichloride
    Portland OR
    Synonym        Benzene, 2,4-Dichloro-1-(trichloromethyl)- ( 9 CI)    
    Chemical Formula        CCl3C6H3Cl2    
    CAS Number        13014-18-1    

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    2,4-Dichlorobenzotrichloride        13014-18-1        Min. 99.0 Not available.        Rat LD50 (oral) 3160mg/kg    
    Rabbit LD (dermal) >10gm/kg
    (GC)

Section III. Hazards Identification
    Acute Health Effects        Corrosive to skin, eyes, and respiratory system. Liquid or spray mist may produce tissue damage, particularly in mucous    
    membranes of the eyes, mouth and respiratory tract. Skin contact may produce burns. Eye contact can result in corneal
    damage or blindness. Inhalation of the spray mist may produce severe irritation of respiratory tract, characterized by
    coughing, choking, or shortness of breath. Corrosive materials may cause serious injury if ingested. Follow safe
    industrial hygiene practices and always wear proper protective equipment when handling this compound.
    Chronic Health Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated exposure of the eyes to a low level of dust can produce eye irritation. Repeated skin exposure can produce
    local skin destruction, or dermatitis. Repeated inhalation of dust can produce varying degree of respiratory irritation or
    lung damage.

Section IV.        First Aid Measures    
    Eye Contact        Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15    
    minutes. Get medical attention.
    Skin Contact        In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing    
    before reuse. Thoroughly clean shoes before reuse. Get medical attention.
    Inhalation        If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or    
    waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
    improve.
    Ingestion        DO NOT INDUCE VOMITING. Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing,    
    perform mouth-to-mouth resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a
    possible indication that the toxic material was ingested; the absence of such signs, however, is not conclusive.

Section V.        Fire and Explosion Data    
    Auto-Ignition        Not available.    
    Flammability        May be combustible at high temperature.    
    Flash Points        Flammable Limits        Not available.    
    Not available.
    Combustion Products        These products are toxic carbon oxides (CO, CO 2), halogenated compounds.    
    WARNING: Highly toxic HCl gas is produced during combustion.
    Fire Hazards
    Not available.
    Explosion Hazards        Risks of explosion of the product in presence of mechanical impact: Not available.    
    Risks of explosion of the product in presence of static discharge: Not available.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemical powder.
    and Instructions        LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.    
    Consult with local fire authorities before attempting large scale fire-fighting operations.
    Continued on Next Page
    2,4-Dichlorobenzotrichloride

Section VI.        Accidental Release Measures    
    Spill Cleanup        Corrosive solid.    
    Instructions        Stop leak if without risk. DO NOT get water inside container. DO NOT touch spilled material. Use water spray to reduce    
    vapors. Prevent entry into sewers, basements or confined areas; dike if needed. Eliminate all sources of ignition.
    Consult federal, state, and/or local authorities for assistance on disposal.

Section VII. Handling and Storage
    Handling and Storage        CORROSIVE. Keep container dry. Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the    
    container and store in a dry, cool place. Avoid excessive heat and light. Do not breathe dust. Never add water to this
    Information
    product. Wear suitable protective clothing. If you feel unwell, seek medical attention and show the label when possible.
    Treat symptomatically and supportively.
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII. Exposure Controls/Personal Protection
    Engineering Controls        Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below    
    recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to
    airborne contaminants below the exposure limit.
    Personal Protection        Face shield. Lab coat. Dust respirator. Boots. Gloves. A MSHA/NIOSH approved respirator must be used to avoid    
    inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist BEFORE handling
    this product.
    Exposure Limits        Not available.    

Section IX. Physical and Chemical Properties
    Physical state @ 20°C        Solid.        Solubility    
    Not available.
    Not available.
    Specific Gravity
    Molecular Weight        264.36        Partition Coefficient    
    Not available.
    Boiling Point        Not available.        Vapor Pressure        Not applicable.    
    Melting Point        49°C (120.2°F)        Vapor Density        Not available.    
    Not available.        Not available.    
    Refractive Index        Volatility    
    Critical Temperature        Not available.        Odor        Not available.    
    Viscosity        Not available.        Taste        Not available.    

Section X.        Stability and Reactivity Data    
    Stability    
This material is stable if stored under proper conditions. (See Section VII for instructions)    
    Conditions of Instability
    Avoid excessive heat and light.
    Incompatibilities
    Reactive with oxidizing agents.

Section XI. Toxicological Information
    RTECS Number        CZ5475020    
    Routes of Exposure        Eye Contact. Ingestion. inhalation. Skin contact.    
    Rat LD50 (oral) 3160mg/kg
    Toxicity Data
    Rabbit LD (dermal) >10gm/kg
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated exposure of the eyes to a low level of dust can produce eye irritation. Repeated skin exposure can produce
    local skin destruction, or dermatitis. Repeated inhalation of dust can produce varying degree of respiratory irritation or
    lung damage.
    Acute Toxic Effects        Corrosive to skin, eyes, and respiratory system. Liquid or spray mist may produce tissue damage, particularly in mucous    
    membranes of the eyes, mouth and respiratory tract. Skin contact may produce burns. Eye contact can result in corneal
    damage or blindness. Inhalation of the spray mist may produce severe irritation of respiratory tract, characterized by
    coughing, choking, or shortness of breath. Corrosive materials may cause serious injury if ingested. Follow safe
    industrial hygiene practices and always wear proper protective equipment when handling this compound.
    Continued on Next Page
    2,4-Dichlorobenzotrichloride

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Environmental Fate        Not available.    

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a
    Waste Disposal
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
    federal, state and local regulations when disposing of the substance.

Section XIV. Transport Information
    DOT Classification        Class 8: Corrosive material    
    PIN Number
    Proper Shipping Name
    Corrosive solid, n.o.s.
    Packing Group (PG)        III    
    DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This compound is ON the EPA Toxic Substances Control Act (TSCA) inventory list.    
    (EPA)
    WHMIS Classification
    CLASS E: Corrosive solid.
    On NDSL.
    (Canada)
    EINECS Number (EEC) 235-868-1
    EEC Risk Statements
    R36/37/38- Irritating to eyes, respiratory system and skin.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2903999090

概述:
2903999090 其他芳烃卤化衍生物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2903999090 halogenated derivatives of aromatic hydrocarbons VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% 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:55.07

2、   摩尔体积(m3/mol):164.6

3、   等张比容(90.2K):423.0

4、   表面张力(dyne/cm):43.5

5、   极化率10-24cm3):21.83

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:0

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0

7.重原子数量:12

8.表面电荷:0

9.复杂度:152

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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