methyl 4-chloropyridine-2-carboxylate

• ChemBase编号: 21439
• 分子式: C7H6ClNO2
• 平均质量: 171.58104
• 单一同位素质量: 171.00870612
• SMILES: c1(C(=O)OC)cc(ccn1)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)ccn1
• InChI: InChI=1S/C7H6ClNO2/c1-11-7(10)6-4-5(8)2-3-9-6/h2-4H,1H3
• InChIKey: VTENWIPSWAMPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-chloropyridine-2-carboxylate
• IUPAC传统名: methyl 4-chloropyridine-2-carboxylate
• 别名: Methyl 4-chloropyridine-2-carboxylate; 4-Chloro-pyridine-2-carboxylic acid methyl ester; Methyl 4-chloro-2-pyridinecarboxylate; Methyl 4-chloropicolinate; Methyl 4-chloropyridine-2-carboxylate 97%; 4-Chloro-pyridine-2-carboxylic acid methyl ester; Methyl 4-Chloropyridine-2-carboxylate; Methyl 4-Chloro-2-picolinate; 4-Chloropyridine-2-carboxylic Acid Methyl Ester; Methyl 4-Chloropicolinate; methyl 4-chloropyridine-2-carboxylate

登记号

• CAS号: 176977-85-8; 24484-93-3
• MDL号: MFCD04116183
• PubChem SID: 160984746
• PubChem CID: 820890

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: Chloroform; Dichloromethane
• 外观: Brown Solid
• 熔点: 40°C; 55 - 57°C; 56-58°C; 57 - 59 °C; 58-59°C
• 疏水性(logP): 1.109

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501

产品相关信息

• 纯度: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNO2

详细说明

Sigma Aldrich - ADE000348

Other Notes
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