2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase编号: 144345
• 分子式: C9H9FN2O
• 平均质量: 180.1789632
• 单一同位素质量: 180.06989114
• SMILES: c1cc2c(cc1F)[nH]c(n2)CCO
• Canonical SMILES: OCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C9H9FN2O/c10-6-1-2-7-8(5-6)12-9(11-7)3-4-13/h1-2,5,13H,3-4H2,(H,11,12)
• InChIKey: SWKSVTTXULUADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC传统名: 2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethanol
• 别名: 2-(6-Fluoro-1H-benzimidazol-2-yl)ethanol; 2-(6-fluoro-1H-benzimidazol-2-yl)ethanol

登记号

• MDL号: MFCD08059825; MFCD20502526
• PubChem SID: 162238560
• PubChem CID: 26722515

理论计算性质

• Acid pKa: 11.933939
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.3380229
• LogD (pH = 7.4): 0.9265854
• Log P: 0.94503534
• 摩尔折射率: 46.0272 cm^3
• 极化性: 18.522902 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H9FN2O

详细说明

Sigma Aldrich - CBR01095

Analysis Note
may contain up to 0.5 eq water and/or trace amounts of NH4Cl
Other Notes
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