1-(3-methylpyridin-2-yl)propan-2-one

• ChemBase编号: 143892
• 分子式: C9H11NO
• 平均质量: 149.18974
• 单一同位素质量: 149.08406398
• SMILES: Cc1cccnc1CC(=O)C
• Canonical SMILES: CC(=O)Cc1ncccc1C
• InChI: InChI=1S/C9H11NO/c1-7-4-3-5-10-9(7)6-8(2)11/h3-5H,6H2,1-2H3
• InChIKey: GBHJULOPIKRXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)propan-2-one
• IUPAC传统名: 1-(3-methylpyridin-2-yl)propan-2-one
• 别名: 1-(3-Methylpyridin-2-yl)acetone; 1-(3-methylpyridin-2-yl)acetone

登记号

• CAS号: 39050-03-8
• MDL号: MFCD08572170
• PubChem SID: 162238109
• PubChem CID: 16640571

理论计算性质

• Acid pKa: 13.938291
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5297691
• LogD (pH = 7.4): 1.6209123
• Log P: 1.622219
• 摩尔折射率: 43.429 cm^3
• 极化性: 16.787413 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): C9H11NO

详细说明

Sigma Aldrich - CBR00268

Other Notes
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