sodium 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate

• ChemBase编号: 93326
• 分子式: C7HF12NaO2
• 平均质量: 368.0522484
• 单一同位素质量: 367.96826219
• SMILES: [Na+].FC(F)(C(=O)[O-])C(C(F)(C(F)(F)C(C(F)F)(F)F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)F.[Na+]
• InChI: InChI=1S/C7H2F12O2.Na/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21;/h1H,(H,20,21);/q;+1/p-1
• InChIKey: SZWOFFNEMGRGMA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• IUPAC传统名: sodium 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• 别名: Sodium 7H-perfluoroheptanoate

登记号

• CAS号: 2264-25-7
• MDL号: MFCD00155772
• PubChem SID: 162080011
• PubChem CID: 23669130

理论计算性质

• Acid pKa: -1.3553421
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.39417335
• LogD (pH = 7.4): 0.39397097
• Log P: 3.923436
• 摩尔折射率: 46.9413 cm^3
• 极化性: 14.495909 Å^3
• 极化表面积: 40.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 250(dec.)°C

安全信息

• 保存注意事项: Irritant