methyl 4-[(E)-[(2-chloropyridin-3-yl)methylidene]amino]-3-fluorobenzoate

• ChemBase编号: 54875
• 分子式: C14H10ClFN2O2
• 平均质量: 292.6928032
• 单一同位素质量: 292.04148347
• SMILES: c1(c(nccc1)Cl)/C=N/c1c(cc(C(=O)OC)cc1)F
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)/N=C/c1cccnc1Cl
• InChI: InChI=1S/C14H10ClFN2O2/c1-20-14(19)9-4-5-12(11(16)7-9)18-8-10-3-2-6-17-13(10)15/h2-8H,1H3/b18-8+
• InChIKey: DSMBOIXJZDVGKD-QGMBQPNBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(E)-[(2-chloropyridin-3-yl)methylidene]amino]-3-fluorobenzoate
• IUPAC传统名: methyl 4-[(E)-[(2-chloropyridin-3-yl)methylidene]amino]-3-fluorobenzoate
• 别名: methyl 4-[(E)-[(2-chloropyridin-3-yl)methylidene]amino]-3-fluorobenzoate; Methyl 4-[(E)-[(2-chloropyridin-3-yl)methylidene]-amino]-3-fluorobenzoate

登记号

• MDL号: MFCD18904318
• PubChem SID: 162059638
• PubChem CID: 56773413

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6002285
• LogD (pH = 7.4): 3.600235
• Log P: 3.600235
• 摩尔折射率: 77.3385 cm^3
• 极化性: 27.66172 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 132 - 133 °C; 132-133°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%