4-[4-(trifluoromethyl)phenyl]benzaldehyde

• ChemBase编号: 39923
• 分子式: C14H9F3O
• 平均质量: 250.2158696
• 单一同位素质量: 250.06054957
• SMILES: c1(ccc(cc1)C(F)(F)F)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O/c15-14(16,17)13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11/h1-9H
• InChIKey: HIMSXOOFWOOYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(trifluoromethyl)phenyl]benzaldehyde
• IUPAC传统名: 4-[4-(trifluoromethyl)phenyl]benzaldehyde
• 别名: 4'-(Trifluoromethyl)[1,1'-biphenyl]-4-carbaldehyde; 4-[4-(Trifluoromethyl)phenyl]benzaldehyde; 4'-(Trifluoromethyl)-[1,1'-biphenyl]-4-carboxaldehyde; 4'-Trifluoromethyl-biphenyl-4-carbaldehyde

登记号

• CAS号: 90035-34-0
• MDL号: MFCD01862519
• PubChem SID: 161003230
• PubChem CID: 2782712

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.210822
• LogD (pH = 7.4): 4.210822
• Log P: 4.210822
• 摩尔折射率: 63.7519 cm^3
• 极化性: 24.09844 Å^3
• 极化表面积: 17.07 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: 70 - 72 °C; 70-72°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95+%