4-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]morpholine

• ChemBase编号: 101388
• 分子式: C12H13ClF3NO
• 平均质量: 279.6859296
• 单一同位素质量: 279.06377638
• SMILES: C(c1cc(c(N2CCOCC2)cc1)CCl)(F)(F)F
• Canonical SMILES: ClCc1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C12H13ClF3NO/c13-8-9-7-10(12(14,15)16)1-2-11(9)17-3-5-18-6-4-17/h1-2,7H,3-6,8H2
• InChIKey: KCGVSWOLBMMCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]morpholine
• IUPAC传统名: 4-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]morpholine
• 别名: 4-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]morpholine

登记号

• CAS号: 892502-15-7
• MDL号: MFCD09025889
• PubChem SID: 162087095
• PubChem CID: 18525887

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3278794
• LogD (pH = 7.4): 3.32788
• Log P: 3.32788
• 摩尔折射率: 65.4017 cm^3
• 极化性: 23.677614 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%