methyl 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoate

• ChemBase编号: 97497
• 分子式: C10H3ClF16O2
• 平均质量: 494.5570712
• 单一同位素质量: 493.95660854
• SMILES: O(C)C(=O)C(C(F)(C(C(C(C(F)(F)C(F)(F)C(F)(Cl)F)(F)F)(F)F)(F)F)F)(F)F
• Canonical SMILES: COC(=O)C(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H3ClF16O2/c1-29-2(28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(11,26)27/h1H3
• InChIKey: CKAWNZHEMRKCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoate
• IUPAC传统名: methyl 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoate
• 别名: Methyl 9-chloroperfluorononanoate

登记号

• MDL号: MFCD00155672
• PubChem SID: 162084104
• PubChem CID: 2782472

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.1660624
• LogD (pH = 7.4): 6.1660624
• Log P: 6.1660624
• 摩尔折射率: 55.9338 cm^3
• 极化性: 22.150673 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant