(undecafluorocyclohexyl)methanol

• ChemBase编号: 93551
• 分子式: C7H3F11O
• 平均质量: 312.0805552
• 单一同位素质量: 312.00082514
• SMILES: FC1(C(CO)(C(F)(F)C(F)(F)C(C1(F)F)(F)F)F)F
• Canonical SMILES: OCC1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H3F11O/c8-2(1-19)3(9,10)5(13,14)7(17,18)6(15,16)4(2,11)12/h19H,1H2
• InChIKey: ZFHKTQUHJNUDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (undecafluorocyclohexyl)methanol
• IUPAC传统名: (undecafluorocyclohexyl)methanol
• 别名: (Perfluorocyclohexyl)methanol; (Hydroxymethyl)undecafluorocyclohexane; (Hydroxymethyl)perfluorocyclohexane

登记号

• CAS号: 28788-68-3
• MDL号: MFCD00126873
• PubChem SID: 162080236
• PubChem CID: 2782563

理论计算性质

• Acid pKa: 13.611304
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.997637
• LogD (pH = 7.4): 2.9976368
• Log P: 2.997637
• 摩尔折射率: 33.7923 cm^3
• 极化性: 13.667164 Å^3
• 极化表面积: 20.23 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: 144-146°C
• 密度: 1.7

安全信息

• 保存注意事项: Irritant