1-(2-chloro-5-fluoropyridin-3-yl)ethan-1-one

• ChemBase编号: 50583
• 分子式: C7H5ClFNO
• 平均质量: 173.5721032
• 单一同位素质量: 173.00436969
• SMILES: c1(cnc(c(c1)C(=O)C)Cl)F
• Canonical SMILES: Fc1cnc(c(c1)C(=O)C)Cl
• InChI: InChI=1S/C7H5ClFNO/c1-4(11)6-2-5(9)3-10-7(6)8/h2-3H,1H3
• InChIKey: AQQNBZAKKNJYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-fluoropyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(2-chloro-5-fluoropyridin-3-yl)ethanone
• 别名: 1-(2-Chloro-5-fluoropyridin-3-yl)ethanone; 1-(2-Chloro-5-fluoropyridin-3-yl)ethanone

登记号

• CAS号: 1203499-12-0
• MDL号: MFCD13563063
• PubChem SID: 162055346
• PubChem CID: 46318128

理论计算性质

• Acid pKa: 14.857263
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2801447
• LogD (pH = 7.4): 1.2801447
• Log P: 1.2801447
• 摩尔折射率: 40.3864 cm^3
• 极化性: 14.915775 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 1
• 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C7H5ClFNO

详细说明

Sigma Aldrich - ADE000775

Other Notes
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