CAS 13195-79-4|2,2-dibromo-1-(4-bromophenyl)ethan-1-one|p,α,α-TRIBROMOACETOPHENONE|acetophenone, 2,2,4'-tribromo-|2,2-Dibromo-1-(4-bromophenyl)ethanone|2,2,4′-三溴苯乙酮|α,α,p-Tribrom...

General Information

Structure

Molecular Formula

C₈H₅Br₃O

Molecular Mass

356.8367

Exact Mass

353.78905078

Charge

InChI

InChI=1S/C8H5Br3O/c9-6-3-1-5(2-4-6)7(12)8(10)11/h1-4,8H

InChIKey

KFTUNOVZJWIKFX-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cc1)C(=O)C(Br)Br

Isomeric Smiles

BrC(Br)C(=O)c1ccc(Br)cc1

Calculated Properties

JChem

Acid pKa

14.765691

H Acceptors

H Donor

LogD (pH = 5.5)

3.1001256

LogD (pH = 7.4)

3.1001256

Log P

3.1001256

Molar Refractivity

59.6926

Polarizability

22.956175

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

acetophenone, 2,2,4'-tribromo-

IUPAC name

2,2-dibromo-1-(4-bromophenyl)ethan-1-one

Synonyms

p,α,α-TRIBROMOACETOPHENONE2,2-Dibromo-1-(4-bromophenyl)ethanone2,2,4′-三溴苯乙酮2,2-二溴-1-(4-溴苯基)乙酮α,α,p-Tribromoacetophenone2,2,4′-Tribromoacetophenoneα,α,p-三溴苯乙酮2,2,4'-三溴苯乙酮2,2,4'-Tribromoacetophenone

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

EC Number

PubChem CID