2-{3-methoxy-4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile

• ChemBase编号: 273284
• 分子式: C10H8F3NOS
• 平均质量: 247.2368296
• 单一同位素质量: 247.02786954
• SMILES: C(Sc1c(cc(cc1)CC#N)OC)(F)(F)F
• Canonical SMILES: N#CCc1ccc(c(c1)OC)SC(F)(F)F
• InChI: InChI=1S/C10H8F3NOS/c1-15-8-6-7(4-5-14)2-3-9(8)16-10(11,12)13/h2-3,6H,4H2,1H3
• InChIKey: YLBCGJZCNOPNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methoxy-4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile
• IUPAC传统名: 2-{3-methoxy-4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile
• 别名: 2-{3-methoxy-4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile

登记号

• MDL号: MFCD18483315
• PubChem SID: 164329194
• PubChem CID: 52908288

理论计算性质

• Acid pKa: 13.604992
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4799979
• LogD (pH = 7.4): 3.4799976
• Log P: 3.4799979
• 摩尔折射率: 55.7936 cm^3
• 极化性: 20.64135 Å^3
• 极化表面积: 33.02 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: 59 - 61°C
• 疏水性(logP): 2.785

产品相关信息

• 纯度: 95%