2-bromo-2-(2-chlorophenyl)acetic acid

• ChemBase编号: 65496
• 分子式: C8H6BrClO2
• 平均质量: 249.48904
• 单一同位素质量: 247.92396911
• SMILES: C(=O)(C(c1c(cccc1)Cl)Br)O
• Canonical SMILES: OC(=O)C(c1ccccc1Cl)Br
• InChI: InChI=1S/C8H6BrClO2/c9-7(8(11)12)5-3-1-2-4-6(5)10/h1-4,7H,(H,11,12)
• InChIKey: XHAPROULWZYBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-2-(2-chlorophenyl)acetic acid
• IUPAC传统名: bromo(2-chlorophenyl)acetic acid
• 别名: 2-溴-2-(2-氯苯基)乙酸; α-溴-2-氯苯乙酸; 2-Bromo-2-(2'-chlorophenyl) acetic acid; alpha-Bromo-2-chlorophenylacetic acid; alpha-Bromo-2-chlorophenylacetic acid; α-Bromo-2-chlorobenzeneacetic Acid; (2-Chlorophenyl)bromoacetic Acid; 2-Bromo-2-(2-chlorophenyl)acetic Acid; 2-Bromo-2-(2-chlorophenyl) acetic acid; α-Bromo-2-chlorophenylacetic acid

登记号

• CAS号: 29270-30-2
• MDL号: MFCD03428513
• PubChem SID: 162031235
• PubChem CID: 2774031

理论计算性质

• Acid pKa: 2.734759
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3429451
• LogD (pH = 7.4): -0.45884827
• Log P: 3.0399675
• 摩尔折射率: 49.5431 cm^3
• 极化性: 19.326685 Å^3
• 极化表面积: 37.3 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

• 溶解度: Chloroform; Methanol
• 外观: White to Off-White Solid
• 熔点: 105-108°C; 107-112 °C; 108-110°C; 110-112°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Corrosive; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): II
• 危险公开号: 34; 36/37/38
• 安全公开号: 24/25; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H314-H318; H315-H319-H335
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C8H6BrClO2

详细说明

Sigma Aldrich - 722235

包装
25 g in glass bottle

Toronto Research Chemicals - B682255

2-Bromo-2-(2-chlorophenyl)acetic Acid is used as an intermediate in the preparation of biologically active compounds such as the antithrombotic Clopidogrel (C587250).

参考文献

• Chen, J. et al.: Hech. Huax., 18, 586 (2010)