3-cyclopropanecarbonylpyridine

• ChemBase编号: 143700
• 分子式: C9H9NO
• 平均质量: 147.17386
• 单一同位素质量: 147.06841391
• SMILES: c1cc(cnc1)C(=O)C1CC1
• Canonical SMILES: O=C(c1cccnc1)C1CC1
• InChI: InChI=1S/C9H9NO/c11-9(7-3-4-7)8-2-1-5-10-6-8/h1-2,5-7H,3-4H2
• InChIKey: OEZHRMMVHKXDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropanecarbonylpyridine
• IUPAC传统名: 3-cyclopropanecarbonylpyridine
• 别名: Cyclopropyl(3-pyridinyl)methanone; cyclopropyl(3-pyridinyl)methanone

登记号

• CAS号: 24966-13-0
• MDL号: MFCD09864467
• PubChem SID: 162237917
• PubChem CID: 571581

理论计算性质

• Acid pKa: 17.314207
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.085396
• LogD (pH = 7.4): 1.0929202
• Log P: 1.0930171
• 摩尔折射率: 41.7031 cm^3
• 极化性: 16.117323 Å^3
• 极化表面积: 29.96 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): C9H9NO

详细说明

Sigma Aldrich - CBR00500

Other Notes
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