3-(2-chloro-5-fluoropyridin-3-yl)propan-1-ol

• ChemBase编号: 51591
• 分子式: C8H9ClFNO
• 平均质量: 189.6145632
• 单一同位素质量: 189.03566981
• SMILES: c1(c(ncc(c1)F)Cl)CCCO
• Canonical SMILES: OCCCc1cc(F)cnc1Cl
• InChI: InChI=1S/C8H9ClFNO/c9-8-6(2-1-3-12)4-7(10)5-11-8/h4-5,12H,1-3H2
• InChIKey: KMOGHFQZGPOKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-5-fluoropyridin-3-yl)propan-1-ol
• IUPAC传统名: 3-(2-chloro-5-fluoropyridin-3-yl)propan-1-ol
• 别名: 3-(2-Chloro-5-fluoropyridin-3-yl)propan-1-ol; 3-(2-Chloro-5-fluoropyridin-3-yl)propan-1-ol

登记号

• CAS号: 1228666-38-3
• MDL号: MFCD16628227
• PubChem SID: 162056354
• PubChem CID: 49761579

理论计算性质

• Acid pKa: 15.963231
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6883771
• LogD (pH = 7.4): 1.6883773
• Log P: 1.6883773
• 摩尔折射率: 46.1555 cm^3
• 极化性: 17.19312 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C8H9ClFNO

详细说明

Sigma Aldrich - ADE000131

Other Notes
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