CAS 777-37-7|1-chloro-4-nitro-2-(trifluoromethyl)benzene|1-chloro-4-nitro-2-(trifluoromethyl)benzene|2-Chloro-5-nitrobenzotrifluoride|1-chloro-4-nitro-2-(trifluoromethyl)benzene|4-Chloro-3-(trifluor...

General Information

Structure

Molecular Formula

C₇H₃ClF₃NO₂

Molecular Mass

225.5524296

Exact Mass

224.98044068

Charge

InChI

InChI=1S/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H

InChIKey

HQROXDLWVGFPDE-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc(c(c1)C(F)(F)F)Cl

Isomeric Smiles

C(F)(F)(F)c1cc([N+](=O)[O-])ccc1Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.3951232

LogD (pH = 7.4)

3.3951232

Log P

3.3951232

Molar Refractivity

43.157

Polarizability

15.671943

Polar Surface Area

43.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

1-chloro-4-nitro-2-(trifluoromethyl)benzene

IUPAC name

1-chloro-4-nitro-2-(trifluoromethyl)benzene

Synonyms

2-Chloro-5-nitrobenzotrifluoride1-chloro-4-nitro-2-(trifluoromethyl)benzene4-Chloro-3-(trifluoromethyl)nitrobenzene2-Chloro-5-nitrobenzotrifluoride 98%4-Chloro-3-(Trifluoromethyl)nitrobenzene2-氯-5-硝基-α,α,α-三氟甲苯2-Chloro-5-nitro-α,α,α-trifluorotoluene2-氯-5-硝基三氟甲苯2-Chloro-5-nitrobenzotrifluoride2-氯-5-硝基三氟化甲苯

Names and Identifiers

Registration numbers

CAS Number

Beilstein Number

MDL Number

EC Number

PubChem CID