4-(trifluoromethyl)cyclohexan-1-one

• ChemBase编号: 9302
• 分子式: C7H9F3O
• 平均质量: 166.1409696
• 单一同位素质量: 166.06054957
• SMILES: C1CC(CCC1=O)C(F)(F)F
• Canonical SMILES: FC(C1CCC(=O)CC1)(F)F
• InChI: InChI=1S/C7H9F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h5H,1-4H2
• InChIKey: IPQDZFUZVJKAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethyl)cyclohexan-1-one
• IUPAC传统名: 4-(trifluoromethyl)cyclohexan-1-one
• 别名: 1-Oxo-4-(trifluoromethyl)cyclohexane; 4-(Trifluoromethyl)cyclohexan-1-one 97%; 4-(trifluoromethyl)cyclohexan-1-one; 4-(Trifluoromethyl)cyclohexanone; 4-(Trifluoromethyl)cyclohexan-1-one

登记号

• CAS号: 75091-99-5
• MDL号: MFCD00102145
• PubChem SID: 160972609
• PubChem CID: 2777491

理论计算性质

• Acid pKa: 18.90455
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0525076
• LogD (pH = 7.4): 2.0525076
• Log P: 2.0525076
• 摩尔折射率: 33.6539 cm^3
• 极化性: 12.487097 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 67-68°C/16mm
• 折射率: 1.396

安全信息

• 保存注意事项: Flammable/Harmful/Light Sensitive/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%