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

• ChemBase编号: 122669
• 分子式: C12H6ClF3O2
• 平均质量: 274.6230496
• 单一同位素质量: 274.00084177
• SMILES: c1(C(F)(F)F)cc(c2oc(cc2)C=O)ccc1Cl
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C12H6ClF3O2/c13-10-3-1-7(5-9(10)12(14,15)16)11-4-2-8(6-17)18-11/h1-6H
• InChIKey: ONQGWRANUXCWOH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03031808
• PubChem SID: 162217022
• PubChem CID: 799420

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7951145
• LogD (pH = 7.4): 3.7951145
• Log P: 3.7951145
• 摩尔折射率: 60.8251 cm^3
• 极化性: 23.091366 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

理化性质

• 熔点: 74 - 76°C
• 疏水性(logP): 4.217

产品相关信息

• 纯度: 95%