79670-17-0 (5-溴-2-溴甲苯甲酸甲酯,Methyl 5-bromo-2-(bromomethyl)benzoate)

快速询单

结构式：

5-溴-2-溴甲苯甲酸甲酯MOL文件

CAS号：

79670-17-0

中文名称：

5-溴-2-溴甲苯甲酸甲酯

英文名称：

Methyl 5-bromo-2-(bromomethyl)benzoate

分子式：

C₉H₈Br₂O₂

分子量：

307.966621398926

5-溴-2-溴甲苯甲酸甲酯(79670-17-0)名称与标识符

名称

中文别名：

5-溴-2-溴甲苯甲酸甲酯;5-溴-2-溴甲基苯甲酸甲酯;

英文别名：

Methyl 5-bromo-2-(bromomethyl)benzoate;5-Bromo-2-bromomethylbenzoic acid methyl ester;5-BROMO-2-BROMOMETHYL-BENZOIC ACID METHYL ESTER;Benzoic acid, 5-bromo-2-(bromomethyl)-, methyl ester;UVIJBFVFEGZZLQ-UHFFFAOYSA-N;Methyl 2-bromomethyl-5-bromobenzoate;STL557842;2445AC;methyl 5-bromo-2-bromomethylbenzoate;BBL104028;methyl 4-bromo-alpha-bromo-2-toluate;methyl 4-bromo-alpha-bromo- 2-toluate;AB64112;S;AMY28905;79670-17-0;SY108147;AS-41912;DTXSID80513209;EN300-202844;FT-0743223;AKOS016001498;MFCD11505949;A864825;Methyl5-bromo-2-(bromomethyl)benzoate;SCHEMBL391759;DB-075606;

标识符

MDL：

MFCD11505949

InChIKey：

UVIJBFVFEGZZLQ-UHFFFAOYSA-N

Inchi：

1S/C9H8Br2O2/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4H,5H2,1H3

SMILES：

O=C(C1C(CBr)=CC=C(Br)C=1)OC

5-溴-2-溴甲苯甲酸甲酯(79670-17-0)物化性质

实验特性

LogP : 3.13060
PSA : 26.30000
沸点 : 349.7℃ at 760 mmHg

计算特性

精确分子量 : 305.88900
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 3
同位素质量 : 305.88910g/mol
重原子数量 : 13
复杂度 : 185
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） : 3
拓扑分子极性表面积 : 26.3

5-溴-2-溴甲苯甲酸甲酯(79670-17-0)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%

5-溴-2-溴甲苯甲酸甲酯(79670-17-0)推荐厂家更多厂家(42)

公司名称	手机号/电话	联系人	QQ	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
湖北摆渡化学有限公司	13517219350 13517219350	彭星	1400878899	询单
郑州阿尔法化工有限公司	15324716602 0371-55013243	刘经理	2853979810	询单
西安德而塔生物科技有限公司	18133906270 18133906270	张女士	2590956145	询单
杰达维（上海）医药科技发展有限公司	13651849907 021-64340559	石小姐	3004189204	询单
JACS-郑州杰克斯化工产品有限公司	15981966935 0371-86259281	杰克斯JACS	893596907	询单
湖北齐飞医药化工有限公司	18071128683 027-59322506	汪经理18071128683（微信同号）	1438280077	询单
湖北广奥生物科技有限公司	13657291602 13657291602	郭银	1098480033	询单
湖北永阔科技有限公司	18771920143 027-59223108	郭经理	1248580055	询单
湖北巨胜科技有限公司	18871490354	王珊	1400848866	询单

5-溴-2-溴甲苯甲酸甲酯(79670-17-0)合成路线

合成路线：1 步

79669-50-4

_99%

79670-17-0

反应条件：

1.1 Reagents: N-Bromosuccinimide Catalysts: Azobisisobutyronitrile Solvents: Carbon tetrachloride ; 2.5 h, reflux

参考文献：

Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase

Bagal, Sharan K. ; et al, Journal of Medicinal Chemistry, 2021, 64(23), 17146-17183

合成路线：1 步

79669-50-4

_92%

79670-17-0

反应条件：

1.1 Reagents: N-Bromosuccinimide Catalysts: Azobisisobutyronitrile Solvents: Carbon tetrachloride ; 4 h, 75 °C

参考文献：

3-Oxoisoindoline-5-carboxamides. Synthesis and their antioxidant activity studies

Kumar, C. Kishor; et al, Journal of Pharmaceutical Science & Technology, 2010, 2(12), 380-390

合成路线：1 步

118-90-1

67-56-1

79670-17-0

反应条件：

1.1 Reagents: Iron , Bromine ; 12 h, rt
1.2 Reagents: Thionyl chloride Solvents: Methanol ; 3 h, 65 °C
1.3 Reagents: N-Bromosuccinimide Catalysts: Azobisisobutyronitrile Solvents: Carbon tetrachloride ; 4 h, 75 °C

参考文献：

Synthesis of N-methyl-6-heterocyclic-1-oxoisoindoline derivatives by microwave assisted Buchwald-Hartwig amination

Kumar, C. Kishor; et al, E-Journal of Chemistry, 2011, 8(3), 1108-1113

合成路线：1 步

79669-49-1

67-56-1

79670-17-0

反应条件：

1.1 Reagents: Thionyl chloride
1.2 Reagents: Benzoyl peroxide , N-Bromosuccinimide

参考文献：

Copper-promoted direct amidation of isoindolinone scaffolds by sodium persulfate

Lai, Huifang; et al, Organic & Biomolecular Chemistry, 2021, 19(35), 7621-7626

合成路线：2 步

79669-49-1

74-88-4

79670-17-0

反应条件：

1.1 Reagents: Potassium carbonate ; 30 min, reflux
2.1 Reagents: N-Bromosuccinimide Catalysts: Benzoyl peroxide Solvents: Carbon tetrachloride ; overnight, reflux

参考文献：

Synthetic Strategies to Derivatizable Triphenylamines Displaying High Two-Photon Absorption

Lartia, Remy; et al, Journal of Organic Chemistry, 2008, 73(5), 1732-1744

合成路线：2 步

79669-49-1

77-78-1

79670-17-0

反应条件：

1.1 Reagents: Potassium carbonate Solvents: Acetone ; 5 min, rt; 2 h, rt → reflux
2.1 Reagents: N-Bromosuccinimide Catalysts: Benzoyl peroxide Solvents: Benzene ; 5 h, reflux; reflux → rt
2.2 Reagents: Water

参考文献：

Bromine isotopic signature facilitates de novo sequencing of peptides in free-radical-initiated peptide sequencing (FRIPS) mass spectrometry

Nam, Jungjoo; et al, Journal of Mass Spectrometry, 2015, 50(2), 378-387

合成路线：3 步

118-90-1

79670-17-0

反应条件：

1.1 Reagents: Iron chloride (FeCl3) , Bromine ; 0 °C
2.1 Reagents: Sulfuric acid , 3-Bromo-2-methylbenzoic acid Solvents: Methanol ; 24 h, reflux
3.1 Reagents: N-Bromosuccinimide Catalysts: Benzoyl peroxide Solvents: Benzene ; 24 h, 60 °C

参考文献：

Synthesis, computational, and spectroscopic analysis of tunable highly fluorescent BN-1,2-azaborine derivatives containing the N-BOH moiety

Saint-Louis, Carl Jacky; et al, Organic & Biomolecular Chemistry, 2017, 15(48), 10172-10183

合成路线：3 步

118-90-1

79670-17-0

反应条件：

1.1 Reagents: Iron , Bromine
2.1 Reagents: Sulfuric acid
3.1 Reagents: Benzoyl peroxide , N-Bromosuccinimide Solvents: Carbon tetrachloride

参考文献：

Series of Structural and Functional Models for the ES (Enzyme-Substrate) Complex of the Co(II)-Containing Quercetin 2,3-Dioxygenase

Sun, Ying-Ji; et al, Inorganic Chemistry, 2014, 53(6), 2932-2942

5-溴-2-溴甲苯甲酸甲酯(79670-17-0)上下游

5-溴-2-甲酰基苯甲酸甲酯 6-溴-异吲哚啉-1-酮邻甲基苯甲酸 N-溴代琥珀酰亚胺 2-甲基-5-溴苯甲酸 3-溴-2-甲基苯甲酸甲酯

5-溴-2-溴甲苯甲酸甲酯(79670-17-0)相关文献

1. Synthesis, computational, and spectroscopic analysis of tunable highly fluorescent BN-1,2-azaborine derivatives containing the N-BOH moiety
Carl Jacky Saint-Louis,Renée N. Shavnore,Caleb D. C. McClinton,Julie A. Wilson,Lacey L. Magill,Breanna M. Brown,Robert W. Lamb,Charles Edwin Webster,Alan K. Schrock,Michael T. Huggins Org. Biomol. Chem. 2017 15 10172

5-溴-2-溴甲苯甲酸甲酯(79670-17-0) MSDS

基础信息

Material Safety Data Sheet

Section 1. Identi?cation of the substance
Product Name: Methyl 5-bromo-2-(bromomethyl)benzoate
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 5-bromo-2-(bromomethyl)benzoate
CAS number: 79670-17-0

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, refrigerated.
    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:        C9H8Br2O2
    Molecular weight:        308.0

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