CAS 1813-33-8|2-chloro-4-(trifluoromethyl)benzonitrile|3-Chloro-4-cyanobenzotrifluoride|2-chloro-4-(trifluoromethyl)benzonitrile|2-Chloro-4-(trifluoromethyl)benzonitrile|3-Chloro-4-cyanobenzotrifluo...

General Information

Structure

Molecular Formula

C₈H₃ClF₃N

Molecular Mass

205.5643296

Exact Mass

204.99061144

Charge

InChI

InChI=1S/C8H3ClF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H

InChIKey

GEHMLBFNZKJDQM-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(cc1Cl)C(F)(F)F

Isomeric Smiles

c1cc(c(cc1C(F)(F)F)Cl)C#N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.3112352

LogD (pH = 7.4)

3.3112352

Log P

3.3112352

Molar Refractivity

42.5581

Polarizability

15.370651

Polar Surface Area

23.79

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-chloro-4-(trifluoromethyl)benzonitrile

Synonyms

3-Chloro-4-cyanobenzotrifluoride3-氯-4-氰基三氟甲苯3-Chloro-4-cyanobenzotrifluoride2-氯-4-(三氟甲基)苯甲腈2-Chloro-4-(trifluoromethyl)benzonitrile2-Chloro-4-(trifluoromethyl)benzonitrile 98%2-Chloro-4-trifluoromethylbenzonitrile2-Chloro-α,α,α-trifluoro-p-tolunitrile2-Chloro-4-(trifluoromethyl)benzonitrile2-氯-(4-三氟甲基)苯甲腈

IUPAC Traditional name

2-chloro-4-(trifluoromethyl)benzonitrile

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID