2,4,6-tribromophenyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

• ChemBase编号: 99207
• 分子式: C12H2Br3F11O3
• 平均质量: 642.8369152
• 单一同位素质量: 639.73784034
• SMILES: O(C(C(=O)Oc1c(cc(cc1Br)Br)Br)(C(F)(F)F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)Oc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C12H2Br3F11O3/c13-3-1-4(14)6(5(15)2-3)28-7(27)8(16,10(19,20)21)29-12(25,26)9(17,18)11(22,23)24/h1-2H
• InChIKey: LNENJJYWXQQXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-tribromophenyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• IUPAC传统名: 2,4,6-tribromophenyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• 别名: 2,4,6-Tribromophenyl 2-(heptafluoropropoxy)-2,3,3,3-tetrafluoropropanoate; 2,4,6-Tribromophenyl perfluoro-2-methyl-3-oxahexanoate

登记号

• CAS号: 189575-10-8
• PubChem SID: 162085497
• PubChem CID: 45075653

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.106409
• LogD (pH = 7.4): 8.106409
• Log P: 8.106409
• 摩尔折射率: 82.5523 cm^3
• 极化性: 32.241516 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant