CAS 59770-96-6|CAS 68120-41-2|1-(1-bromoethyl)-3-(trifluoromethyl)benzene|α-Methyl-3-trifluoromethylbenzyl bromide|1-(1-bromoethyl)-3-(trifluoromethyl)benzene|3-(1-Bromoethyl)benzotrifluoride|...

General Information

Structure

Molecular Formula

C₉H₈BrF₃

Molecular Mass

253.0590296

Exact Mass

251.97614692

Charge

InChI

InChI=1S/C9H8BrF3/c1-6(10)7-3-2-4-8(5-7)9(11,12)13/h2-6H,1H3

InChIKey

AJBWDFPJLDDEPQ-UHFFFAOYSA-N

Canonic Smiles

CC(c1cccc(c1)C(F)(F)F)Br

Isomeric Smiles

c1cc(cc(c1)C(F)(F)F)C(C)Br

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.0404067

LogD (pH = 7.4)

4.0404067

Log P

4.0404067

Molar Refractivity

49.3009

Polarizability

18.090666

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-(1-bromoethyl)-3-(trifluoromethyl)benzene

Synonyms

α-Methyl-3-trifluoromethylbenzyl bromide3-(1-Bromoethyl)benzotrifluoridealpha-Methyl-3-(trifluoromethyl)benzyl bromide 97%1-(1-Bromoethyl)-3-(trifluoromethyl)benzene1-Bromo-1-[3-(trifluoromethyl)phenyl]ethane1-(1-bromoethyl)-3-(trifluoromethyl)benzeneα-methyl-3-(trifluoromethyl)benzyl bromide

IUPAC Traditional name

1-(1-bromoethyl)-3-(trifluoromethyl)benzene

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number