(3S)-6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

• ChemBase编号: 802934
• 分子式: C11H9F3O3
• 平均质量: 246.1825696
• 单一同位素质量: 246.05037881
• SMILES: [C@H]1(COc2ccc(cc2C1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1COc2c(C1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H9F3O3/c12-11(13,14)8-1-2-9-6(4-8)3-7(5-17-9)10(15)16/h1-2,4,7H,3,5H2,(H,15,16)/t7-/m0/s1
• InChIKey: AZFXPCVSJPFNRV-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC传统名: (3S)-6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• 别名: (3S)-6-(TRIFLUOROMETHYL)CHROMANE-3-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.7304466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7871416
• LogD (pH = 7.4): -0.73641735
• Log P: 2.5565321
• 摩尔折射率: 52.4914 cm^3
• 极化性: 19.500948 Å^3
• 极化表面积: 46.53 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%