2-chloro-5-[4-(trifluoromethyl)phenoxymethyl]pyridine

• ChemBase编号: 268446
• 分子式: C13H9ClF3NO
• 平均质量: 287.6648696
• 单一同位素质量: 287.03247625
• SMILES: C(c1ccc(OCc2cnc(Cl)cc2)cc1)(F)(F)F
• Canonical SMILES: Clc1ccc(cn1)COc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3NO/c14-12-6-1-9(7-18-12)8-19-11-4-2-10(3-5-11)13(15,16)17/h1-7H,8H2
• InChIKey: FZAQEOHDQAVIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-[4-(trifluoromethyl)phenoxymethyl]pyridine
• IUPAC传统名: 2-chloro-5-[4-(trifluoromethyl)phenoxymethyl]pyridine
• 别名: 2-chloro-5-[4-(trifluoromethyl)phenoxymethyl]pyridine

登记号

• MDL号: MFCD12558745
• PubChem SID: 164324356
• PubChem CID: 28905422

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.024439
• LogD (pH = 7.4): 4.0244455
• Log P: 4.0244455
• 摩尔折射率: 66.8167 cm^3
• 极化性: 24.624613 Å^3
• 极化表面积: 22.12 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: 106 - 108°C
• 疏水性(logP): 4.257

产品相关信息

• 纯度: 95%