CAS 79-94-7|tetrabromobisphenol A|2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol|4,4'-(2,2-Propanediyl)bis(2,6-dibromophenol)|TBBPA|4,4′-异亚丙基双(2,6-二溴苯酚)|3,3′,5,5′-Tetra...

General Information

Structure

Molecular Formula

C₁₅H₁₂Br₄O₂

Molecular Mass

543.87058

Exact Mass

539.75707762

Charge

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

Calculated Properties

JChem

Acid pKa

6.5743074

H Acceptors

H Donor

LogD (pH = 5.5)

7.084421

LogD (pH = 7.4)

5.868433

Log P

7.119986

Molar Refractivity

109.7663

Polarizability

38.403923

Polar Surface Area

40.46

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

tetrabromobisphenol A

Synonyms

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)

Names and Identifiers

Registration numbers

MDL Number

MFCD00013962

CAS Number

79-94-7

EC Number

201-236-9

PubChem SID

1620583212484558224859851

PubChem CID

6618