3-fluoro-5-(3-hydroxyprop-1-yn-1-yl)pyridine-2-carbonitrile

• ChemBase编号: 54462
• 分子式: C9H5FN2O
• 平均质量: 176.1472032
• 单一同位素质量: 176.03859101
• SMILES: c1(cnc(c(c1)F)C#N)C#CCO
• Canonical SMILES: OCC#Cc1cnc(c(c1)F)C#N
• InChI: InChI=1S/C9H5FN2O/c10-8-4-7(2-1-3-13)6-12-9(8)5-11/h4,6,13H,3H2
• InChIKey: HPXMDUOFALQRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-(3-hydroxyprop-1-yn-1-yl)pyridine-2-carbonitrile
• IUPAC传统名: 3-fluoro-5-(3-hydroxyprop-1-yn-1-yl)pyridine-2-carbonitrile
• 别名: 3-Fluoro-5-(3-hydroxyprop-1-yn-1-yl)picolinonitrile; 3-Fluoro-5-(3-hydroxyprop-1-yn-1-yl)-picolinonitrile; 3-Fluoro-5-(3-hydroxyprop-1-yn-1-yl)picolinonitrile

登记号

• MDL号: MFCD17171329
• PubChem SID: 162059225
• PubChem CID: 49761585

理论计算性质

• Acid pKa: 14.072472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84671605
• LogD (pH = 7.4): 0.846716
• Log P: 0.84671605
• 摩尔折射率: 41.9149 cm^3
• 极化性: 16.047312 Å^3
• 极化表面积: 56.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C9H5FN2O

详细说明

Sigma Aldrich - ADE000148

Other Notes
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