4-(undecafluorocyclohexyl)butan-1-ol

• ChemBase编号: 15281
• 分子式: C10H9F11O
• 平均质量: 354.1602952
• 单一同位素质量: 354.04777533
• SMILES: C1(CCCCO)(C(F)(C(F)(F)C(C(C1(F)F)(F)F)(F)F)F)F
• Canonical SMILES: OCCCCC1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H9F11O/c11-5(3-1-2-4-22)6(12,13)8(16,17)10(20,21)9(18,19)7(5,14)15/h22H,1-4H2
• InChIKey: BEMDKZLEDMTSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(undecafluorocyclohexyl)butan-1-ol
• IUPAC传统名: 4-(undecafluorocyclohexyl)butan-1-ol
• 别名: 4-(Perfluorocyclohexyl)butan-1-ol

登记号

• MDL号: MFCD06248652
• PubChem SID: 160978588
• PubChem CID: 2769665

理论计算性质

• Acid pKa: 16.843874
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.0195284
• LogD (pH = 7.4): 4.0195284
• Log P: 4.0195284
• 摩尔折射率: 47.9033 cm^3
• 极化性: 18.531729 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

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

产品相关信息

• 纯度: 97%