13195-79-4 (α,α,4-三溴苯乙酮,2,2-Dibromo-1-(4-bromophenyl)ethan-1-one)

快速询单

结构式：

α,α,4-三溴苯乙酮MOL文件

CAS号：

13195-79-4

中文名称：

α,α,4-三溴苯乙酮

英文名称：

2,2-Dibromo-1-(4-bromophenyl)ethan-1-one

安全信息：

分子式：

C₈H₅Br₃O

分子量：

356.836700201035

α,α,4-三溴苯乙酮(13195-79-4)名称与标识符

名称

中文别名：

α,α,4-三溴苯乙酮;2,2,4'-三溴苯乙酮;2,2,4-三溴苯乙酮;快灭灵;2,2,4′-三溴苯乙酮;Alpha,Alpha,4-三溴苯乙酮;α,α,p-三溴苯乙酮;2,2-二溴-1-(4-溴苯基)乙酮;2,2,4'-三溴苯乙酮,97%;

英文别名：

2,2-Dibromo-1-(4-bromophenyl)ethanone;2,2,4'-Tribromoacetophenone;ALPHA,ALPHA,4-TRIBROMOACETOPHENONE;ALPHA,ALPHA,PARA-TRIBROMO-ACETOPHENONE;2,2,4′-Tribromoacetophenone;Nsc78440;Wln: eyevr de;4,A,A-TRIBROMOACETOPHENONE;P,A,A-TRIBROMOACETOPHENONE;α,α,4'-Tribromoacetophenone;2,2,4’-tribromo-acetophenon;α,α,para-tribromoacetophenone;Acetophenone, 2,2,4'-tribromo-;4'-Bromo-α,α-dibromoacetophenone;Ethanone,2-dibromo-1-(4-bromophenyl)-;MFCD00017858;CS-0243696;2,2,4 inverted exclamation mark -Tribromoacetophenone;Z228591592;SCHEMBL2096724;2,2-dibromo-1-(4-bromophenyl)-ethanone;3-07-00-00987 (Beilstein Handbook Reference);13195-79-4;alpha,alpha,p-Tribromoacetophenone;UNII-H2T74NH652;p,alpha,alpha-TRIBROMOACETOPHENONE;DTXSID90157279;SY168897;alpha , alpha ,p-Tribromoacetophenone;p-bromo-benzoyldibromomethane;Ethanone, 2,2-dibromo-1-(4-bromophenyl)-;alpha,alpha,p-Tribromoacetophenone, 97%;BRN 1949157;NS00024182;AKOS001325164;NSC-78440;NSC 78440;EINECS 236-161-0;EN300-26723;4alpha,alpha-Tribromoacetophenone;FT-0622077;J-006094;Acetophenone,2,4'-tribromo-;4.alpha.,.alpha.-Tribromoacetophenone;2,2-Dibromo-1-(4-bromophenyl)ethan-1-one;2,2-bis(bromanyl)-1-(4-bromophenyl)ethanone;4,alpha,alpha-Tribromoacetophenone;H2T74NH652;A806344;AS-77093;2,4'-Tribromoacetophenone;KFTUNOVZJWIKFX-UHFFFAOYSA-N;STL268875;DB-042076;

标识符

MDL：

MFCD00017858

InChIKey：

KFTUNOVZJWIKFX-UHFFFAOYSA-N

Inchi：

1S/C8H5Br3O/c9-6-3-1-5(2-4-6)7(12)8(10)11/h1-4,8H

SMILES：

BrC(C(C1C=CC(=CC=1)Br)=O)Br

α,α,4-三溴苯乙酮(13195-79-4)物化性质

实验特性

LogP : 3.74770
PSA : 17.07000
折射率 : 1.675
沸点 : 333.6°Cat760mmHg
熔点 : 91-94 °C (lit.)
闪点 : 111.6°C
颜色与性状 : 白色晶体状粉末
溶解性 : 未确定
敏感性 : Moisture Sensitive
密度 : 2.177

计算特性

精确分子量 : 353.78900
氢键供体数量 : 0
氢键受体数量 : 1
可旋转化学键数量 : 2
同位素质量 : 353.789053
重原子数量 : 12
复杂度 : 162
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 无
互变异构体数量 : 2
表面电荷 : 0
拓扑分子极性表面积 : 17.1

α,α,4-三溴苯乙酮(13195-79-4)安全信息

符号： GHS05
RTECS号： AN0526000
WGK Germany： 3
安全术语： S26;S36/37/39;S45
安全说明： S26-S36/37/39-S45
包装等级： III
包装类别： III
风险术语： R34; R36
危险品标志： C
危险品运输编号： UN 3261 8/PG 2
危害声明：H314
警示性声明：P280-P305+P351+P338-P310
PackingGroup： III
危险类别码： 34
信号词： Danger
HazardClass： 8

α,α,4-三溴苯乙酮(13195-79-4)国际标准相关数据

EINECS：

236-161-0

α,α,4-三溴苯乙酮(13195-79-4)海关数据

海关编码：

2914700090

海关数据：

中国海关编码：

2914700090

概述：

2914700090 其他酮及醌的卤化、磺化衍生物（包括硝化和亚硝化衍生物）. 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, 丙酮报明包装

Summary：

HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%

α,α,4-三溴苯乙酮(13195-79-4)推荐厂家更多厂家(8)

公司名称	手机号/电话	联系人	QQ	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
南通众合化工新材料有限公司	18762756250 0513-55074056	胡经理	2369399482	询单
上海依赫生物科技有限公司	17721395025 021-68882955	张经理	2423903095	询单
江苏艾康生物医药研发有限公司	18795912720 025-66061636	杨情情	3004779232	询单
上海麦克林生化科技股份有限公司	15221275939 021-50706066	沈经理	269348414	询单
上海颖心实验室设备有限公司	17002132182 021-59178156	墨航琪	3146474380	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
湖北武汉市福德化工有限公司	15926260352 027-83855396	李经理		询单

α,α,4-三溴苯乙酮(13195-79-4)合成路线

合成路线：2 步

126443-12-7

13195-79-4

2962864-85-1

123-11-5

反应条件：

1.1R:Bromosuccinimide, C:Cu(CF3SO3)2, S:Me2CO, S:H2O, 3 h, rt
2.1C:Cu(CF3SO3)2, C:150529-93-4, S:Me2CO, 1 h, rt
2.2R:Bromosuccinimide, 30 min, rt

参考文献：

Kinetic Resolution of Electron-Deficient Bromohydrins via Copper(II)-Catalyzed C-C Bond Cleavage

By Choudhary, Kavita et al, Journal of Organic Chemistry, 2023, 88(16), 12041-12053

α,α,4-三溴苯乙酮(13195-79-4)上下游

对溴扁桃酸对溴乙苯 4-溴苯乙酮

α,α,4-三溴苯乙酮(13195-79-4) MSDS

基础信息

SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    : α,α,p-Tribromoacetophenone
    Product name
    REACH No.        : A registration number is not available for this substance as the substance
    or its uses are exempted from registration, the annual tonnage does not
    require a registration or the registration is envisaged for a later
    registration deadline.
    CAS-No.        : 13195-79-4
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances

SECTION 2: Hazards identification
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008
    Skin corrosion (Category 1B), H314
    For the full text of the H-Statements mentioned in this Section, see Section 16.
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    C Corrosive        R34
    For the full text of the R-phrases mentioned in this Section, see Section 16.
  Label elements
  Labelling according Regulation (EC) No 1272/2008
    Pictogram
    Signal word        Danger
    Hazard statement(s)
    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.
    Supplemental Hazard        none
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Formula        : C8H5Br3O
    Molecular Weight        : 356,84 g/mol
    CAS-No.        : 13195-79-4
    EC-No.        : 236-161-0
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration
  2,2-Dibromo-1-(4-bromophenyl)ethan-1-one
    CAS-No.        13195-79-4        Skin Corr. 1B; H314        <= 100="">
    EC-No.        236-161-0
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration
  2,2-Dibromo-1-(4-bromophenyl)ethan-1-one
    CAS-No.        13195-79-4        C, R34        <= 100="">
    EC-No.        236-161-0
    For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

SECTION 4: First aid measures
  Description of 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.
  Most important symptoms and effects, both acute and delayed
    The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
    section 11
  Indication of any immediate medical attention and special treatment needed
    no data available

SECTION 5: Firefighting measures
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides, Hydrogen bromide gas
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
    adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
    For personal protection see section 8.
  Environmental precautions
    Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
    containers for disposal.
  Reference to other sections
    For disposal see section 13.

SECTION 7: Handling and storage
  Precautions for safe handling
    Avoid formation of dust and aerosols.
    Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
    protection.
    For precautions see section 2.2.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
    Moisture sensitive.
  Specific end use(s)
    A part from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Face shield and safety glasses Use equipment for eye protection tested and approved under
    appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin 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.
  Body Protection
    Complete suit protecting against chemicals, The type of protective equipment must be selected
    according to the concentration and amount of the dangerous substance at the specific workplace.
  Respiratory protection
    Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
    respirator type N100 (US) or type P3 (EN 143) 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).
  Control of environmental exposure
    Do not let product enter drains.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: solid
    b) Odour        no data available
    c) Odour Threshold        no data available
    d) pH        no data available
    e) Melting point/freezing        no data available
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        no data available
    h) Evapouration rate        no data available
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available
    flammability or
    explosive limits
    k) Vapour pressure        no data available
    l) Vapour density        no data available
    m) Relative density        no data available
    n) Water solubility        no data available
    o) Partition coefficient: n- no data available
    octanol/water
    p) Auto-ignition        no data available
    temperature
    q) Decomposition        no data available
    temperature
    r) Viscosity        no data available
    s) Explosive properties        no data available
    t) Oxidizing properties        no data available
  Other safety information
    no data available

SECTION 10: Stability and reactivity
  Reactivity
    no data available
  Chemical stability
    Stable under recommended storage conditions.
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    Avoid moisture.
  Incompatible materials
    Strong oxidizing agents
  Hazardous decomposition products
    Other decomposition products - no data available
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
    LD50 Intravenous - mouse - 22,4 mg/kg
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitisation
    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
  Additional Information
    RTECS: AN0526000
    Cough, Shortness of breath, Headache, Nausea, Vomiting

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
  Results of PBT and vPvB assessment
    PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
  Other adverse effects
    no data available

SECTION 13: Disposal considerations
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
    professional waste disposal service to dispose of this material. Dissolve or mix the material with a
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: 3261        IMDG: 3261        IATA: 3261
  UN proper shipping name
    ADR/RID: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (2,2-Dibromo-1-(4-bromophenyl)ethan-1-
    one)
    IMDG: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (2,2-Dibromo-1-(4-bromophenyl)ethan-1-
    one)
    IATA:        Corrosive solid, acidic, organic, n.o.s. (2,2-Dibromo-1-(4-bromophenyl)ethan-1-one)
  Transport hazard class(es)
    ADR/RID: 8        IMDG: 8        IATA: 8
  Packaging group
    ADR/RID: II        IMDG: II        IATA: II
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no
  Special precautions for user
    no data available

SECTION 15 - REGULATORY INFORMATION
N/A

SECTION 16 - ADDITIONAL INFORMATION
N/A