CAS 79-94-7|2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol|tetrabromobisphenol A|4,4'-(2,2-Propanediyl)bis(2,6-dibromophenol)|TBBPA|3,3′,5,5′-Tetrabromobisphenol A|4,4′-异亚丙基...

基本信息

化学结构

分子式

C₁₅H₁₂Br₄O₂

分子量

543.87058

精确质量

539.75707762

电荷

InChI

InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

InChIKey

VEORPZCZECFIRK-UHFFFAOYSA-N

Canonic Smiles

CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C

Isomeric Smiles

c1(C(c2cc(c(c(c2)Br)O)Br)(C)C)cc(c(c(c1)Br)O)Br

计算属性

JChem

Acid pKa

6.5743074

质子受体

质子供体

LogD (pH = 5.5)

7.084421

LogD (pH = 7.4)

5.868433

Log P

7.119986

摩尔折射率

109.7663

极化性

38.403923

极化表面积

40.46

可自由旋转的化学键

里宾斯基五规则

false

数据来源

名称和标识

IUPAC标准名

2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol

IUPAC传统名

tetrabromobisphenol A

别名

4,4'-(2,2-Propanediyl)bis(2,6-dibromophenol)TBBPA3,3′,5,5′-Tetrabromobisphenol A4,4′-异亚丙基双(2,6-二溴苯酚)4,4'-Isopropylidenebis(2,6-dibromophenol)2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane3,3',5,5'-Tetrabromobisphenol A3,3',5,5'-四溴双酚A3,3′,5,5′-四溴双酚 A4,4′-Isopropylidenebis(2,6-dibromophenol)3,3',5,5'-TETRABROMO-4,4-DIHYDROXY-2,2-DIPHENYLPROPANE4,4'-(Propane-2,2-diyl)bis(2,6-dibromophenol)

名称和标识

数据登录号

MDL号

MFCD00013962

CAS号

79-94-7

EC号

201-236-9

PubChem SID

1620583212484558224859851

PubChem CID

6618