1-methoxy-3-methyl-5-(trifluoromethoxy)benzene

• ChemBase编号: 96931
• 分子式: C9H9F3O2
• 平均质量: 206.1617696
• 单一同位素质量: 206.05546419
• SMILES: O(c1cc(cc(c1)OC(F)(F)F)C)C
• Canonical SMILES: COc1cc(cc(c1)C)OC(F)(F)F
• InChI: InChI=1S/C9H9F3O2/c1-6-3-7(13-2)5-8(4-6)14-9(10,11)12/h3-5H,1-2H3
• InChIKey: LCNOEWBAXFSPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-3-methyl-5-(trifluoromethoxy)benzene
• IUPAC传统名: 1-methoxy-3-methyl-5-(trifluoromethoxy)benzene
• 别名: 3-Methyl-5-(trifluoromethoxy)anisole

登记号

• MDL号: MFCD08741404
• PubChem SID: 162083575
• PubChem CID: 26985616

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7601075
• LogD (pH = 7.4): 3.7601075
• Log P: 3.7601075
• 摩尔折射率: 40.6327 cm^3
• 极化性: 16.558844 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true