2-chloro-N-(5-methylpyridin-2-yl)acetamide

• ChemBase编号: 37176
• 分子式: C8H9ClN2O
• 平均质量: 184.62286
• 单一同位素质量: 184.0403406
• SMILES: c1(ncc(cc1)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cn1)C
• InChI: InChI=1S/C8H9ClN2O/c1-6-2-3-7(10-5-6)11-8(12)4-9/h2-3,5H,4H2,1H3,(H,10,11,12)
• InChIKey: RFGPQTBLGABJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(5-methylpyridin-2-yl)acetamide
• IUPAC传统名: 2-chloro-N-(5-methylpyridin-2-yl)acetamide
• 别名: 2-Chloro-N-(5-methyl-2-pyridinyl)acetamide; 2-chloro-N-(5-methyl-2-pyridinyl)acetamide; 2-Chloro-N-(5-methylpyridin-2-yl)acetamide

登记号

• CAS号: 143416-74-4
• MDL号: MFCD03387827
• PubChem SID: 161000483
• PubChem CID: 5151119

理论计算性质

• Acid pKa: 11.940913
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6024859
• LogD (pH = 7.4): 1.6380193
• Log P: 1.6385065
• 摩尔折射率: 48.872 cm^3
• 极化性: 17.939697 Å^3
• 极化表面积: 41.99 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): C8H9ClN2O

详细说明

Sigma Aldrich - CBR00101

Other Notes
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