CAS 392-95-0|2-Chloro-3,5-dinitrobenzotrifluoride|2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene|2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene|2-Chloro-3,5-dinitrobenzotrifluoride 99%|2-Chloro-3,...

General Information

Structure

Molecular Formula

C₇H₂ClF₃N₂O₄

Molecular Mass

270.5499896

Exact Mass

269.96551889

Charge

InChI

InChI=1S/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H

InChIKey

RLXKADBMLQPLDV-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)C(F)(F)F)Cl

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

17.879028

H Acceptors

H Donor

LogD (pH = 5.5)

3.3351073

LogD (pH = 7.4)

3.3351073

Log P

3.3351073

Molar Refractivity

49.4775

Polarizability

17.901493

Polar Surface Area

86.28

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene

IUPAC Traditional name

2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene

Synonyms

2-Chloro-3,5-dinitrobenzotrifluoride2-Chloro-3,5-dinitrobenzotrifluoride 99%2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene2-氯-3.5-二硝基三氟甲苯2-Chloro-3,5-dinitrobenzotrifluoride1-Chloro-2,4-dinitro-6-(trifluoromethyl)benzene2-Chloro-α,α,α-trifluoro-3,5-dinitrotoluene2-Chloro-3,5-dinitro-α,α,α-trifluorotoluene2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene2-氯-3,5-二硝基三氟甲苯

Names and Identifiers

Registration numbers

CAS Number

EC Number

MDL Number

PubChem SID

Beilstein Number