2-(acetyloxy)-5-chlorobenzoic acid

• ChemBase编号: 143829
• 分子式: C9H7ClO4
• 平均质量: 214.60248
• 单一同位素质量: 214.00328638
• SMILES: CC(=O)Oc1ccc(cc1C(=O)O)Cl
• Canonical SMILES: CC(=O)Oc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C9H7ClO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: CNWHHQWYXIPHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetyloxy)-5-chlorobenzoic acid
• IUPAC传统名: 2-(acetyloxy)-5-chlorobenzoic acid
• 别名: 2-(Acetyloxy)-5-chlorobenzoic acid; 2-(acetyloxy)-5-chlorobenzoic acid

登记号

• CAS号: 1734-62-9
• MDL号: MFCD00096360
• PubChem SID: 162238046
• PubChem CID: 2820813

理论计算性质

• Acid pKa: 3.2190497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41724503
• LogD (pH = 7.4): -1.5998967
• Log P: 1.8421344
• 摩尔折射率: 49.2514 cm^3
• 极化性: 19.096355 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.776

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C9H7ClO4

详细说明

Sigma Aldrich - CBR00073

Other Notes
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