(1S,2S)-2-(trifluoromethyl)cyclopropane-1-carbaldehyde

• ChemBase编号: 282111
• 分子式: C5H5F3O
• 平均质量: 138.0878096
• 单一同位素质量: 138.02924944
• SMILES: [C@@H]1(C[C@@H]1C=O)C(F)(F)F
• Canonical SMILES: O=C[C@H]1C[C@@H]1C(F)(F)F
• InChI: InChI=1S/C5H5F3O/c6-5(7,8)4-1-3(4)2-9/h2-4H,1H2/t3-,4+/m1/s1
• InChIKey: HUVJEFUEIFDUPF-DMTCNVIQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-(trifluoromethyl)cyclopropane-1-carbaldehyde
• IUPAC传统名: (1S,2S)-2-(trifluoromethyl)cyclopropane-1-carbaldehyde
• 别名: (1S,2S)-2-(trifluoromethyl)cyclopropane-1-carbaldehyde

登记号

• MDL号: MFCD16990763
• PubChem SID: 180667642
• PubChem CID: 50989353

理论计算性质

• Acid pKa: 8.377121
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.96157634
• LogD (pH = 7.4): 0.91898876
• Log P: 0.96214765
• 摩尔折射率: 24.524 cm^3
• 极化性: 8.987435 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.883

产品相关信息

• 纯度: 95%