5-(trifluoromethyl)furan-2-carbaldehyde

• ChemBase编号: 97605
• 分子式: C6H3F3O2
• 平均质量: 164.0820296
• 单一同位素质量: 164.008514
• SMILES: o1c(ccc1C=O)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(o1)C(F)(F)F
• InChI: InChI=1S/C6H3F3O2/c7-6(8,9)5-2-1-4(3-10)11-5/h1-3H
• InChIKey: KLVCIHFXPHKSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)furan-2-carbaldehyde
• IUPAC传统名: 5-(trifluoromethyl)furan-2-carbaldehyde
• 别名: 5-(trifluoromethyl)-2-furaldehyde; 5-(Trifluoromethyl)furan-2-carboxaldehyde; 2-Formyl-5-(trifluoromethyl)furan; 5-(Trifluoromethyl)furfural; 5-(Trifluoromethyl)-2-furaldehyde 97%

登记号

• CAS号: 17515-80-9
• MDL号: MFCD00525585
• PubChem SID: 162084201
• PubChem CID: 7537665

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.5438445
• LogD (pH = 7.4): 1.5438445
• Log P: 1.5438445
• 摩尔折射率: 30.8841 cm^3
• 极化性: 10.693371 Å^3
• 极化表面积: 30.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Toxic/Harmful/Store under Argon

产品相关信息

• 纯度: 97%