5,5,6,6,7,7,8,8,8-nonafluorooctane-2,4-dione

• ChemBase编号: 6486
• 分子式: C8H5F9O2
• 平均质量: 304.1097288
• 单一同位素质量: 304.01458338
• SMILES: C(C(C(C(C(=O)CC(=O)C)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(=O)C
• InChI: InChI=1S/C8H5F9O2/c1-3(18)2-4(19)5(9,10)6(11,12)7(13,14)8(15,16)17/h2H2,1H3
• InChIKey: NQPVZXRGQCXFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5,6,6,7,7,8,8,8-nonafluorooctane-2,4-dione
• IUPAC传统名: 5,5,6,6,7,7,8,8,8-nonafluorooctane-2,4-dione
• 别名: 1,1,1,2,2,3,3,4,4-Nonafluoro-5,7-octanedione; 5,5,6,6,7,7,8,8,8-Nonafluorooctane-2,4-dione

登记号

• CAS号: 355-84-0
• MDL号: MFCD00153220
• PubChem SID: 160969793
• PubChem CID: 2775832

理论计算性质

• Acid pKa: 1.5486165
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.44674933
• LogD (pH = 7.4): 0.37921315
• Log P: 3.5623906
• 摩尔折射率: 41.1042 cm^3
• 极化性: 15.449974 Å^3
• 极化表面积: 34.14 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

• 沸点: 68-68.5°C/33mm; 68-69°C/33mm

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%