(2Z,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-diene

• ChemBase编号: 12065
• 分子式: C8HF13
• 平均质量: 344.0727816
• 单一同位素质量: 343.98706689
• SMILES: C(/C(=C(/C(=C/C(F)(F)F)/C(F)(F)F)\C(F)(F)F)/F)(F)(F)F
• Canonical SMILES: F/C(=C(/C(F)(F)F)\C(=C\C(F)(F)F)\C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/C8HF13/c9-4(8(19,20)21)3(7(16,17)18)2(6(13,14)15)1-5(10,11)12/h1H/b2-1-,4-3+
• InChIKey: DPXNAJTXBVCZPB-BXTBVDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2Z,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-diene
• IUPAC传统名: (2Z,4E)-1,1,1,5,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-diene
• 别名: 5H-Perfluoro-3,4-bis(trifluoromethyl)-hexa-2,4-diene

登记号

• CAS号: 104047-06-5
• MDL号: MFCD06248650
• PubChem SID: 160975372
• PubChem CID: 5709612

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.127146
• LogD (pH = 7.4): 4.127146
• Log P: 4.127146
• 摩尔折射率: 44.0632 cm^3
• 极化性: 14.894451 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 78-80°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 98%