2-溴-4-三氟甲基硫酰氯

2-溴-4-三氟甲基硫酰氯 基本信息
CAS号 54403-98-4 分子式 C7H3BrClF3O2S
分子量 323.51500 精确质量  321.86800
PSA  42.52000 LogP  4.47620

基本信息 展开↓

CAS号:
54403-98-4
分子式:
C7H3BrClF3O2S
分子量:
323.51500
中文名称:
2-溴-4-三氟甲基硫酰氯
英文名称:
2-BROMO-4-(TRIFLUOROMETHYL)BENZENESULFONYL CHLORIDE
中文别名:
2-溴-4-三氟甲基硫酰氯;
2-溴-4-(三氟甲基)苯磺酰氯
英文别名:
2-BROMO-4-(TRIFLUOROMETHYL)BENZENESULFONYL CHLORIDE;
2-Bromo-4-(trifluoromethyl)benzenesulfonyl chloride;
2-Bromo-4-(trifluoromethyl)benzenesulphonyl chloride;
ethyl pyridin-4-ylacetate;
Ethyl pyridine-4-acetate;
3-PERFLUOROMETHYL-2-METHYLANILINE;
3-AMINO-2-METHYLBENZOTRIFLUORIDE;
2-Methyl-3-Amino Benzotrifluoride;
2-methyl-3-thifluoromethylaniline;
2-methyl-3-trifluoromethylaniline(MTA);
2-Amino-6-trifluoromethyl toluene;
2-Methyl-3-(trifluoromethyl)benzenamine;
2-Methyl-3-Trifluoromethylaniline/2-Methyl-3-(Trifluoromethyl)Benzenamine;
2-Methyl-3-Trifluoromethylanil;
2-methyl-3-trifluoromethylaniline (intermediate of flunixin);
3-Amino-2-methylbenzotrifluoride 98%;
3-Amino-2-methylbenzotrifluoride98%;
[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(2-propylpentanoyloxy)decyl] 2-propylpentanoate;
2-Methyl-3-trifluoromethylaniline;
4-methyl-1,3-dihydro-2H-benzimidazole-2-thione;
Antioxidant MMB(MMBI);
Antioxidant MMB;
ANTIOXIDANT MMBI;
Methyl-2-mercaptobenzimidazole;
UNII-5V141XK28X;
1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid ester with glycolic acid;
1H-Indole-3-ace
精确分子量/精确质量:
321.86800
极性分子表面积/PSA:
42.52000
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:
MFCD03094394
PubChem:
24879742
InChI:
InChI=1/C7H3BrClF3O2S/c8-5-3-4(7(10,11)12)1-2-6(5)15(9,13)14/h1-3H

物化性质展开↓

密度:
1.865 g/mL at 25 °C(lit.)
沸点:
235-236 °C(lit.)
闪点:
95 °F
折射率:
n20/D 1.5270(lit.)
存储条件/存储方法:

 

保持贮藏器密封

放入紧密的贮藏器内,储存在阴凉,干燥的地方

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:黄色液体

2.       密度(g/mL,25/4):1.865

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):无可用

5.       沸点(ºC,常压):235-236

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):35

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

包装等级:
III
风险类别:
8
海关代码:
2904909090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R34
安全说明:
S26-S27-S36/37/39-S45
危险标志:
C,Xi

毒理性展开↓

生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
    Product name        : 2-Bromo-4-(trifluoromethyl)benzenesulfonyl chloride    

Section 2. HAZARDS IDENTIFICATION
  Classification of the substance or mixture
    According to Regulation (EC) No1272/2008
    Flammable liquids (Category 3)
    Skin corrosion (Category 1B)
    According to European Directive 67/548/EEC as amended.
    Flammable. Causes burns.
  Label elements
    Pictogram
    Signal word        Danger    
    Hazard statement(s)
    H226        Flammable liquid and vapour.    
    H314        Causes severe skin burns and eye damage.    
    Precautionary statement(s)
    P280        Wear protective gloves/ protective clothing/ eye protection/ face protection.    
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    P310        Immediately call a POISON CENTER or doctor/ physician.    
    Hazard symbol(s)
    C        Corrosive    
    R-phrase(s)
    R10        Flammable.    
    R34        Causes burns.    
    S-phrase(s)
    S26        In case of contact with eyes, rinse immediately with plenty of water and    
    seek medical advice.
    S27        Take off immediately all contaminated clothing.    
    S36/37/39        Wear suitable protective clothing, gloves and eye/face protection.    
    S45        In case of accident or if you feel unwell, seek medical advice immediately    
    (show the label where possible).
  Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
    Formula        : C7H3BrClF3O2S    
    Molecular Weight        : 323,51 g/mol    
    CAS-No.        EC-No.        Index-No.        Classification        Concentration    
  2-Bromo-4-(trifluoromethyl)benzenesulfonyl chloride
    54403-98-4        -        - Flam. Liq. 3; Skin Corr. 1B;        -    
    H226, H314
    C, R10 - R34
    For the full text of the H-Statements mentioned in this Section, see Section 16.

Section 4. FIRST AID MEASURES
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Take off contaminated clothing and shoes immediately. Wash off with soap and plenty of water. Consult a
    physician.
  In case of eye contact
    Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
  If swallowed
    Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with water.
    Consult a physician.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing media
    For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large fires,
    apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or spray;
    solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water.
  Special protective equipment for fire-fighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    Use water spray to cool unopened containers.

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions
    Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
    Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to form
    explosive concentrations. Vapours can accumulate in low areas.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and place
    in container for disposal according to local regulations (see section 13).

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Avoid inhalation of vapour or mist.
    Keep away from sources of ignition - No smoking. Take measures to prevent the build up of electrostatic
    charge.
  Conditions for safe storage
    Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully
    resealed and kept upright to prevent leakage. Store in cool place.
    Store under inert gas. Moisture sensitive.

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
  Personal protective equipment
  Respiratory protection
    Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator with
    multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup to
    engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
    respirator. Use respirators and components tested and approved under appropriate government
    standards such as NIOSH (US) or CEN (EU).
  Hand protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique (without
    touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves
    after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the
    standard EN 374 derived from it.
  Eye protection
    Tightly fitting safety goggles. Faceshield (8-inch minimum). Use equipment for eye protection tested and
    approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin and body protection
    Complete suit protecting against chemicals, Flame retardant antistatic protective clothing, The type of
    protective equipment must be selected according to the concentration and amount of the dangerous
    substance at the specific workplace.
  Hygiene measures
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at
    the end of workday.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Appearance
    Form        viscous    
    Colour        yellow    
  Safety data
    pH        no data available    
    Melting point        no data available    
    Boiling point        235 - 236 °C - lit.    
    Flash point        35 °C - closed cup    
    Ignition temperature        no data available    
    Lower explosion limit no data available
    Upper explosion limit no data available
    Density        1,865 g/cm3 at 25 °C    
    Water solubility        no data available    

Section 10. STABILITY AND REACTIVITY
  Chemical stability
    Stable under recommended storage conditions.
  Conditions to avoid
    Heat, flames and sparks.
  Materials to avoid
    Strong oxidizing agents
  Hazardous decomposition products
    Hazardous decomposition products formed under fire conditions. - Carbon oxides, Sulphur oxides, Hydrogen
    fluoride, Borane/boron oxides

Section 11. TOXICOLOGICAL INFORMATION
  Acute toxicity
    no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation        May be harmful if inhaled. Material is extremely destructive to the tissue of the    
    mucous membranes and upper respiratory tract.
  Ingestion
    May be harmful if swallowed. Causes burns.
  Skin        May be harmful if absorbed through skin. Causes skin burns.    
  Eyes
    Causes eye burns.
  Signs and Symptoms of Exposure
    Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
    skin., spasm, inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi,
    pneumonitis, pulmonary edema, burning sensation, Cough, wheezing, laryngitis, Shortness of breath,
    Headache, Nausea
  Additional Information
    RTECS: Not available

Section 12. ECOLOGICAL INFORMATION
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  PBT and vPvB assessment
    no data available
  Other adverse effects
    no data available

Section 13. DISPOSAL CONSIDERATIONS
  Product
    Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting as
    this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal company.
    Contact a licensed professional waste disposal service to dispose of this material.
  Contaminated packaging
    Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
  ADR/RID
    UN-Number: 2920 Class: 8 (3)        Packing group: II    
    Proper shipping name: CORROSIVE LIQUID, FLAMMABLE, N.O.S. (2-Bromo-4-
    (trifluoromethyl)benzenesulfonyl chloride)
  IMDG
    UN-Number: 2920 Class: 8 (3)        Packing group: II        EMS-No: F-E, S-C    
    Proper shipping name: CORROSIVE LIQUID, FLAMMABLE, N.O.S. (2-Bromo-4-
    (trifluoromethyl)benzenesulfonyl chloride)
    Marine pollutant: No
  IATA
    UN-Number: 2920 Class: 8 (3)        Packing group: II    
    Proper shipping name: Corrosive liquid, flammable, n.o.s. (2-Bromo-4-(trifluoromethyl)benzenesulfonyl chloride)



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2904909090

概述:
2904909090 其他烃的磺化、硝化、亚硝化衍生物(不论是否卤化). 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:
HS:2904909090 sulphonated, nitrated or nitrosated derivatives of hydrocarbons, whether or not halogenated 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:53.11

2、   摩尔体积(cm3/mol):175.7

3、   等张比容(90.2K):435.2

4、   表面张力(dyne/cm):37.5

5、   极化率:21.05

6、   介电常数:未确定

计算化学数据


1.疏水参数计算参考值(XlogP):3.5

2.氢键供体数量:0

3.氢键受体数量:5

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42.5

7.重原子数量:15

8.表面电荷:0

9.复杂度:324

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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