2-bromobenzoic acid

• ChemBase编号: 89431
• 分子式: C7H5BrO2
• 平均质量: 201.0174
• 单一同位素质量: 199.9472914
• SMILES: OC(=O)c1c(cccc1)Br
• Canonical SMILES: OC(=O)c1ccccc1Br
• InChI: InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
• InChIKey: XRXMNWGCKISMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromobenzoic acid
• IUPAC传统名: O-bromobenzoic acid
• 别名: 2-溴苯甲酸; 2-Bromobenzoic acid 97%; 2-Bromobenzoic acid; 2-Bromobenzoic acid; 2-Bromobenzoic acid; o-BROMOBENZOIC ACID

登记号

• CAS号: 88-65-3
• EC号: 201-848-6
• MDL号: MFCD00002402
• Beilstein号: 971266
• PubChem SID: 24850027; 24848342; 162076311
• PubChem CID: 6940

理论计算性质

• Acid pKa: 3.2514994
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.17080286
• LogD (pH = 7.4): -1.036349
• Log P: 2.3995814
• 摩尔折射率: 40.937 cm^3
• 极化性: 15.599813 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 146-150°C; 146-150°C; 147-150 °C(lit.)
• 密度: 1.930
• 蒸汽压: >1 mmHg ( 20 °C)

安全信息

• 保存条件: 0°C
• 保存注意事项: Irritant/Light Sensitive
• RTECS编号: DG4448035
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 36/37/38; R:36/37/38
• 安全公开号: 26-36; 26-37; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95.0% (HPLC); 97%; 98%
• 级别: purum
• 线性分子式: BrC6H4CO2H

详细说明

MP Biomedicals - 02154865

(2-Bromobenzoic acid) Crystalline

Sigma Aldrich - 137677

包装
25, 100 g in poly bottle

参考文献

• Forms a dimetallated derivative with n-BuLi, which reacts with electrophiles preferentially at the ortho-carbon: J. Org. Chem., 39, 2051, 2053 (1974); e.g. with aroyl halides leads to 2-carboxybenzophenones which can be cyclized by acid to substituted anthraquinones: J. Org. Chem., 46, 1057 (1981).
• The Br can be displaced by malonate-type carbanions, in the presence of Cu catalysts: Angew. Chem. Int. Ed., 13, 340 (1974). For coupling with Na 2,4-pentanedionate, see: Org. Synth. Coll., 6, 36 (1988).