946-99-6 (4-溴甲基肉桂酸甲酯,Methyl 4-Bromomethylcinnamate)

快速询单

结构式：

4-溴甲基肉桂酸甲酯MOL文件

CAS号：

946-99-6

中文名称：

4-溴甲基肉桂酸甲酯

英文名称：

Methyl 4-Bromomethylcinnamate

分子式：

C₁₁H₁₁BrO₂

分子量：

255.107842683792

4-溴甲基肉桂酸甲酯(946-99-6)名称与标识符

名称

中文别名：

4-溴甲基肉桂酸甲酯;4-(溴甲基)肉桂酸甲酯;奥扎格雷中间体;溴代对甲基肉桂酸甲脂;对溴甲基肉桂酸甲酯;

英文别名：

Methyl 3-(4-bromomethyl)cinnamate;4-Bromomethylcinnamic acid methyl ester;3-(4-Brommethyl)-phenyl-propenoic acid methyl ester;Methyl 4-Bromomethylcinnamate;Methyl 4-(Bromomethyl)cinnamate;methyl (E)-3-[4-(bromomethyl)phenyl]prop-2-enoate;Methyl 3-(4-(bromomethyl)phenyl)acrylate;Methyl 4-Bromomethyl;METHYL-T-BROMOMETHYL-CINNAMATE;(E)-methyl 3-(4-(bromomethyl)phenyl)acrylate;methyl (2E)-3-[4-(bromomethyl)phenyl]prop-2-enoate;Methyl-3-(4-bromomethyl)cinnamate;methyl 3-[4-(bromomethyl)phenyl]prop-2-enoate;methyl-p-bromomethyl-cinnamate;PubChem8191;ZSRCGGBALFGALF-VOTSOKGWSA-N;4-Bromomethylcinnamicacidmethylester;SBB070882;BBL101052;STL554846;Methy;Cinnamic acid, p-(bromomethyl)-, methyl ester (7CI, 8CI);Methyl 3-[4-(bromomethyl)phenyl]-2-propenoate (ACI);3-(4-Bromomethylphenyl)acrylic acid methyl ester;946-99-6;4-{(E)-2-carbomethoxyethenyl}benzyl bromide;88738-86-7;AC7711;(E)-4-(Bromomethyl)cinnamic Acid Methyl Ester;AC-6963;AS-12808;Q-100897;(E)-methyl3-(4-(bromomethyl)phenyl)acrylate;2-Propenoic acid, 3-[4-(bromomethyl)phenyl]-, methyl ester, (E)-;Ozagrel Impurity F;SCHEMBL1125370;CS-W002968;GS-3191;MFCD02684186;M2816;Methyl (E)-4-(Bromomethyl)cinnamate;AKOS005255809;3-[4-(Bromomethyl)phenyl]-2-propenoic Acid Methyl Ester; p-(Bromomethyl)cinnamic Acid Methyl Ester; 3-(4-Bromomethylphenyl)acrylic Acid Methyl Ester;;

标识符

MDL：

MFCD02684186

InChIKey：

ZSRCGGBALFGALF-UHFFFAOYSA-N

Inchi：

1S/C11H11BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-7H,8H2,1H3

SMILES：

O=C(C=CC1C=CC(CBr)=CC=1)OC

4-溴甲基肉桂酸甲酯(946-99-6)物化性质

实验特性

LogP : 2.76770
PSA : 26.30000
折射率 : 1.596
沸点 : 333.9°C at 760 mmHg
熔点 : 57-60°C
闪点 : 155.7℃
密度 : 1.418

计算特性

精确分子量 : 253.99400
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 4
同位素质量 : 253.99424g/mol
重原子数量 : 14
复杂度 : 205
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 : 1
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） : 3.2
拓扑分子极性表面积 : 26.3

4-溴甲基肉桂酸甲酯(946-99-6)安全信息

危险品标志： Xi
危害声明：H302-H315-H319-H332-H335
警示性声明：P261; P264; P271; P280; P302+P352; P304+P340; P305+P351+P338; P312; P321; P332+P313; P337+P313; P362; P403+P233; P405; P501
储存条件： Keep in dark place,Inert atmosphere,2-8°C
信号词： Warning

4-溴甲基肉桂酸甲酯(946-99-6)海关数据

海关编码：

2916399090

海关数据：

中国海关编码：

2916399090

概述：

2916399090 其他芳香一元羧酸. 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, 丙烯酸、丙烯酸盐或酯应报明包装

Summary：

2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

4-溴甲基肉桂酸甲酯(946-99-6)推荐厂家更多厂家(62)

公司名称	手机号/电话	联系人	QQ	询单
湖北实顺生物科技有限公司	15107128801 15107128801	郑雨晗	1400818899	询单
上海吉至生化科技有限公司	18117592386 021-57481218	吉至试剂	3007522982	询单
湖北摆渡化学有限公司	13517219350 13517219350	彭星	1400878899	询单
深圳菲斯生物科技有限公司	18925202235	周美娇	2850179284	询单
郑州阿尔法化工有限公司	15324716602 0371-55013243	刘经理	2853979810	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
湖北信康医药化工有限公司	13476235517 13476235517	杨彩云	1438280055	询单
湖北巨胜科技有限公司	18871490354	王珊	1400848866	询单
天门恒昌化工有限公司	15102714773 027-59322316	雷经理	1178380033	询单
湖北永阔科技有限公司	18771920143 027-59223108	郭经理	1248580055	询单

4-溴甲基肉桂酸甲酯(946-99-6)合成路线

合成路线：1 步

7560-43-2

_87%

946-99-6

反应条件：

1.1 Reagents: N-Bromosuccinimide Catalysts: Azobisisobutyronitrile Solvents: Acetonitrile ; rt → 78 °C; 100 - 110 s, 75 - 80 °C

参考文献：

Preparation of ozagrel intermediate p-bromomethyl cinnamate by using microchannel reactors

, China, , ,

合成路线：1 步

7560-43-2

128-08-5

_82%

946-99-6

参考文献：

A 1,10-Hofmann elimination. Synthesis of a [6.6]paracyclophanetetraene

Glatzhofer, Daniel T.; Longone, Daniel T., Tetrahedron Letters, 1983, 24(41), 4413-16

合成路线：1 步

7560-43-2

_74%

946-99-6

反应条件：

1.1 Reagents: N-Bromosuccinimide Catalysts: Benzoyl peroxide Solvents: Carbon tetrachloride ; 80 °C; 4 h, reflux

参考文献：

Synthesis of panobinostat

Liu, Qian; Jiang, Jianan; Ji, Yafei, Zhongguo Yiyao Gongye Zazhi, 2011, 42(10), 725-727

合成路线：1 步

7560-43-2

_72%

946-99-6

反应条件：

1.1 Reagents: N-Bromosuccinimide Catalysts: Azobisisobutyronitrile Solvents: Carbon tetrachloride ; 2 h, rt

参考文献：

β-Carboline and N-hydroxycinnamamide hybrids as anticancer agents for drug-resistant hepatocellular carcinoma

Ling, Yong ; Gao, Wei-Jie; Ling, Changchun; Liu, Ji; Meng, Chi; et al, European Journal of Medicinal Chemistry, 2019, 168, 515-526

合成路线：1 步

946-99-6

参考文献：

Preparation of peptides and compounds that bind to SH2 (src homology region 2) domains of proteins and methods for their identification

, World Intellectual Property Organization, , ,

合成路线：1 步

946-99-6

参考文献：

Pharmaceutically active phenylcarboxylic acid derivatives

, European Patent Organization, , ,

合成路线：1 步

946-99-6

参考文献：

The determination of inductive effects by carbon-13 nuclear magnetic resonance spectrometry

Happer, Duncan A. R.; Steenson, Bruce E., Journal of the Chemical Society, 1983, (6), 843-8

4-溴甲基肉桂酸甲酯(946-99-6) MSDS

基础信息

Material Safety Data Sheet

Section 1. Identi?cation of the substance
Product Name: Methyl 3-(4-bromomethyl)cinnamate
Synonyms:

Section 2. Hazards identi?cation
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: Methyl 3-(4-bromomethyl)cinnamate
CAS number: 946-99-6

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
    ?ushing of the eyes by separating the eyelids with ?ngers. 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 ?ghting measures
    In the event of a ?re 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 quali?ed
    in the handling and use of potentially hazardous chemicals, who should take into account the ?re,
    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 speci?ed
    Boiling point:        No data
    No data
    Melting point:
    Flash point:        No data
    Density:        No data
    Molecular formula:        C11H11BrO2
    Molecular weight:        255.1

Section 10. Stability and reactivity
    Conditions to avoid: Heat, ?ames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, hydrogen bromide.

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