methyl 4-chloropyridine-2-carboxylate hydrochloride

• ChemBase编号: 16260
• 分子式: C7H7Cl2NO2
• 平均质量: 208.04198
• 单一同位素质量: 206.98538383
• SMILES: c1cnc(cc1Cl)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cc(Cl)ccn1.Cl
• InChI: InChI=1S/C7H6ClNO2.ClH/c1-11-7(10)6-4-5(8)2-3-9-6;/h2-4H,1H3;1H
• InChIKey: PAGFSBPYVNFHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-chloropyridine-2-carboxylate hydrochloride
• IUPAC传统名: methyl 4-chloropyridine-2-carboxylate hydrochloride
• 别名: 4-Chloro-pyridine-2-carboxylic acid methyl ester hydrochloride; Methyl 4-Chloropyridine-2-carboxylate Hydrochloride; 4-Chloro-2-pyridinecarboxylic Acid Methyl Ester Hydrochloride; Methyl 4-Chloropicolinate Hydrochloride Salt; Methyl 4-chloropicolinate hydrochloride; Methyl 4-chloropyridine-2-carboxylate hydrochloride; 4-Chloro-pyridine-2-carboxylic acid methyl ester hydrochloride

登记号

• CAS号: 176977-85-8
• MDL号: MFCD05864729
• PubChem SID: 160979567
• PubChem CID: 16655470

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5489266
• LogD (pH = 7.4): 1.5489451
• Log P: 1.5489453
• 摩尔折射率: 40.3592 cm^3
• 极化性: 15.807827 Å^3
• 极化表面积: 39.19 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: Hot Methanol; Water
• 外观: Light Yellow Solid
• 熔点: 136-138°C; 150°C(dec)

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C7H7Cl2NO2

详细说明

Sigma Aldrich - ADE000255

Other Notes
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