2-{[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]methyl}oxirane

• ChemBase编号: 95422
• 分子式: C10H8F12O2
• 平均质量: 388.1501584
• 单一同位素质量: 388.03326814
• SMILES: O(CC(C(C(F)(F)C(F)(F)C(C(F)F)(F)F)(F)F)(F)F)CC1CO1
• Canonical SMILES: FC(C(C(C(C(C(COCC1OC1)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C10H8F12O2/c11-5(12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)3-23-1-4-2-24-4/h4-5H,1-3H2
• InChIKey: BUSYHRRDAMGPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]methyl}oxirane
• IUPAC传统名: 2-{[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]methyl}oxirane
• 别名: 1H,1H,2H,3H,3H,5H,5H-Perfluoro(1,2-Epoxy-4-oxaundecane); 3-(1H,1H,7H-Perfluoroheptyloxy)-1,2-propenoxide 97%

登记号

• CAS号: 799-34-8
• MDL号: MFCD00054696
• PubChem SID: 162082071
• PubChem CID: 2776143

理论计算性质

• Acid pKa: 19.78678
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9353654
• LogD (pH = 7.4): 3.9353654
• Log P: 3.9353654
• 摩尔折射率: 49.6576 cm^3
• 极化性: 19.534742 Å^3
• 极化表面积: 21.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 97-98°C/4mm
• 密度: 1.614
• 折射率: 1.346

安全信息

• 保存注意事项: Irritant