6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde

• ChemBase编号: 802948
• 分子式: C11H9F3O2
• 平均质量: 230.1831696
• 单一同位素质量: 230.05546419
• SMILES: C1(COc2ccc(cc2C1)C(F)(F)F)C=O
• Canonical SMILES: O=CC1COc2c(C1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H9F3O2/c12-11(13,14)9-1-2-10-8(4-9)3-7(5-15)6-16-10/h1-2,4-5,7H,3,6H2
• InChIKey: VOMXUXVBYUJXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• IUPAC传统名: 6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• 别名: 6-(TRIFLUOROMETHYL)CHROMANE-3-CARBALDEHYDE

理论计算性质

• Acid pKa: 15.592895
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3979158
• LogD (pH = 7.4): 2.3979158
• Log P: 2.3979158
• 摩尔折射率: 51.566 cm^3
• 极化性: 18.935528 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%