(13C,2H3)methyl 5-chloro-2-hydroxybenzoate

• ChemBase编号: 164321
• 分子式: C8H7ClO3
• 平均质量: 187.58503484
• 单一同位素质量: 187.0117266
• SMILES: c1cc(c(cc1Cl)C(=O)O[13CH3])O
• Canonical SMILES: [13CH3]OC(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3/i1+1
• InChIKey: KJWHRMZKJXOWFC-OUBTZVSYSA-N

名称和登记号

名称

• IUPAC标准名: (^1^3C,^2H₃)methyl 5-chloro-2-hydroxybenzoate
• IUPAC传统名: (^1^3C,^2H₃)methyl 5-chloro-2-hydroxybenzoate
• 别名: 5-Chloro-salicylic Acid Methyl Ester-13C,d3; 2-Hydroxy-5-chlorobenzoic Acid Methyl Ester-13C,d3; 5-Chloro-2-hydroxybenzoic Acid Methyl Ester-13C,d3; 5-Chlorosalicylic Acid Methyl Ester-13C,d3; Methyl 2-Hydroxy-5-chlorobenzoate-13C,d3; Methyl 5-Chloro-2-hydroxybenzoate-13C,d3; Methyl 5-Chlorosalicylate-13C,d3; NSC 85495-13C,d3; 5-Chloro-2-hydroxy-benzoic Acid Methyl Ester-13C,d3

登记号

• PubChem SID: 162258456
• PubChem CID: 71314742

理论计算性质

• Acid pKa: 9.188397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9271138
• LogD (pH = 7.4): 2.9202464
• Log P: 2.9272022
• 摩尔折射率: 44.869 cm^3
• 极化性: 17.296747 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-white Solid

安全信息

• 保存条件: Refrigerator