methyl 4-bromobenzoate

• ChemBase编号: 69901
• 分子式: C8H7BrO2
• 平均质量: 215.04398
• 单一同位素质量: 213.96294146
• SMILES: C(=O)(c1ccc(cc1)Br)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
• InChIKey: CZNGTXVOZOWWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-bromobenzoate
• IUPAC传统名: methyl 4-bromobenzoate
• 别名: 对溴苯甲酸甲酯; 4-溴苯甲酸甲酯; Methyl 4-bromobenzoate; 1-Bromo-4-(methoxycarbonyl)benzene; 4-Methoxycarbonyl-1-bromobenzene; 4-Methoxycarbonylphenyl Bromide; Methyl 4-Bromobenzoate; Methyl p-Bromobenzoate; NSC 9392; p-Bromobenzoic Acid Methyl Ester; 4-Bromobenzoic Acid Methyl Ester; Methyl 4-bromobenzoate; 4-Bromobenzoic acid methyl ester

登记号

• CAS号: 619-42-1
• EC号: 210-596-6
• MDL号: MFCD00013531
• Beilstein号: 2045132
• 默克索引号: 141408
• PubChem SID: 162035626; 24865465
• PubChem CID: 12081

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7454753
• LogD (pH = 7.4): 2.7454753
• Log P: 2.7454753
• 摩尔折射率: 45.7061 cm^3
• 极化性: 17.622133 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 77-81 °C(lit.); 77-81°C
• 密度: 1.69

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 97%; 98%; 98+%; 99%
• 线性分子式: BrC6H4CO2CH3

详细说明

Sigma Aldrich - 407593

包装
10 g in glass bottle

Toronto Research Chemicals - B680245

4-Bromobenzoic Acid Methyl Ester is halogenated benzoate used as a reagent in organic synthesis. 4-Bromobenzoic Acid Methyl Ester can be used to stimulate microbial dechlorination of PCBs. 4-Bromobenzoic Acid Methyl Ester is also used in the preparation o

参考文献

• Wilbur, D.S. et al.: J. Nuclear Med., 30, 216 (1989)
• DeWeerd, K.A. et al.: Environ. Sci. Technol., 33, 2057 (1989)