4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl 2-methylprop-2-enoate

• ChemBase编号: 99094
• 分子式: C13H11F13O3
• 平均质量: 462.2038816
• 单一同位素质量: 462.05006107
• SMILES: FC(F)(C(F)(F)C(C(F)(C(F)(F)CC(COC(=O)C(=C)C)O)F)(F)F)C(F)(F)F
• Canonical SMILES: OC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C
• InChI: InChI=1S/C13H11F13O3/c1-5(2)7(28)29-4-6(27)3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27H,1,3-4H2,2H3
• InChIKey: QJNMSQFOKUQZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl 2-methylprop-2-enoate
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl 2-methylprop-2-enoate
• 别名: 2-Hydroxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-yl 2-methylprop-2-enoate; 1H,1H,2H,3H,3H-Perfluoro(2-hydroxynon-1-yl) methacrylate

登记号

• CAS号: 86994-47-0
• MDL号: MFCD01319141
• PubChem SID: 162085391
• PubChem CID: 2776167

理论计算性质

• Acid pKa: 14.23213
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.406003
• LogD (pH = 7.4): 5.406003
• Log P: 5.406003
• 摩尔折射率: 65.622 cm^3
• 极化性: 25.216543 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 153°C

安全信息

• 保存注意事项: Harmful/Irritant

详细说明

Apollo Scientific Ltd - PC6553

Isomeric mixture:-Rf-CH2CH(OH)CH2-mAcr. ca. 80-85%Rf-CH2CH(CH2OH)-mAcr. ca. 15-20%