5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde

• ChemBase编号: 96606
• 分子式: C12H6F4O2
• 平均质量: 258.1684528
• 单一同位素质量: 258.03039231
• SMILES: o1c(ccc1C=O)c1cc(c(cc1)F)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C12H6F4O2/c13-10-3-1-7(5-9(10)12(14,15)16)11-4-2-8(6-17)18-11/h1-6H
• InChIKey: CBNXGQUIJRGZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• IUPAC传统名: 5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• 别名: 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2-furaldehyde

登记号

• CAS号: 306936-05-0
• MDL号: MFCD01571138
• PubChem SID: 162083255
• PubChem CID: 2781788

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3337717
• LogD (pH = 7.4): 3.3337717
• Log P: 3.3337717
• 摩尔折射率: 56.2367 cm^3
• 极化性: 20.942102 Å^3
• 极化表面积: 30.21 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%