CAS 21742-00-7|1-(chloromethyl)-2-(trifluoromethyl)benzene|1-(chloromethyl)-2-(trifluoromethyl)benzene|2-(Trifluoromethyl)benzyl chloride|2-(Trifluoromethyl)benzyl chloride 97%|2-(Trifluoromethyl)be...

General Information

Structure

Molecular Formula

C₈H₆ClF₃

Molecular Mass

194.5814496

Exact Mass

194.01101253

Charge

InChI

InChI=1S/C8H6ClF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2

InChIKey

BBXDMCQDLOCXRA-UHFFFAOYSA-N

Canonic Smiles

ClCc1ccccc1C(F)(F)F

Isomeric Smiles

c1ccc(c(c1)CCl)C(F)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.4383364

LogD (pH = 7.4)

3.4383364

Log P

3.4383364

Molar Refractivity

41.8986

Polarizability

15.219893

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

1-(chloromethyl)-2-(trifluoromethyl)benzene

IUPAC Traditional name

1-(chloromethyl)-2-(trifluoromethyl)benzene

Synonyms

2-(Trifluoromethyl)benzyl chloride2-(Trifluoromethyl)benzyl chloride 97%2-(三氟甲基)氯苄α′-Chloro-α,α,α-trifluoro-o-xyleneα′-氯-α,α,α-三氟邻二甲苯2-(Trifluoromethyl)benzyl chloride1-(Chloromethyl)-2-(trifluoromethyl)benzenealpha'-Chloro-alpha,alpha,alpha-trifluoro-o-xyleneα'-Chloro-α,α,α-trifluoro-o-xylene2-Trifluoromethylbenzyl Chloride

Names and Identifiers

Registration numbers

MDL Number

CAS Number

EC Number

PubChem SID

PubChem CID