(5-bromo-2-chloropyridin-3-yl)methanol

• ChemBase编号: 23775
• 分子式: C6H5BrClNO
• 平均质量: 222.467
• 单一同位素质量: 220.92430347
• SMILES: c1(c(ncc(c1)Br)Cl)CO
• Canonical SMILES: OCc1cc(Br)cnc1Cl
• InChI: InChI=1S/C6H5BrClNO/c7-5-1-4(3-10)6(8)9-2-5/h1-2,10H,3H2
• InChIKey: ZZGSPGXWLOYKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-bromo-2-chloropyridin-3-yl)methanol
• IUPAC传统名: (5-bromo-2-chloropyridin-3-yl)methanol
• 别名: (5-Bromo-2-chloro-pyridin-3-yl)-methanol; (5-Bromo-2-chloro-3-pyridinyl)methanol; 5-Bromo-2-chloro-3-(hydroxymethyl)pyridine; (5-Bromo-2-chloro-3-pyridinyl)methanol; (5-Bromo-2-chloro-pyridin-3-yl)-methanol

登记号

• CAS号: 742100-75-0
• MDL号: MFCD08688594
• PubChem SID: 160987082
• PubChem CID: 23091039

理论计算性质

• Acid pKa: 14.314205
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.581198
• LogD (pH = 7.4): 1.5811981
• Log P: 1.5811981
• 摩尔折射率: 44.2059 cm^3
• 极化性: 16.849173 Å^3
• 极化表面积: 33.12 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: 76 - 78 °C; 76-78°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5BrClNO

详细说明

Sigma Aldrich - ADE000402

Other Notes
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