CAS 162333-02-0|CAS 349-03-1|4-Bromo-3-nitrobenzotrifluoride|1-bromo-2-nitro-4-(trifluoromethyl)benzene|1-bromo-2-nitro-4-(trifluoromethyl)benzene|4-溴-3-硝基三氟甲苯|4-Bromo-3-nitrobenzotrifluoride...

General Information

Structure

Molecular Formula

C₇H₃BrF₃NO₂

Molecular Mass

270.0034296

Exact Mass

268.929925

Charge

InChI

InChI=1S/C7H3BrF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H

InChIKey

PESPBNYBZVIGRO-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc(ccc1Br)C(F)(F)F

Isomeric Smiles

c1(ccc(cc1[N+](=O)[O-])C(F)(F)F)Br

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.5598311

LogD (pH = 7.4)

3.5598311

Log P

3.5598311

Molar Refractivity

45.975

Polarizability

16.872175

Polar Surface Area

43.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-Bromo-3-nitrobenzotrifluoride4-溴-3-硝基三氟甲苯4-Bromo-3-nitrobenzotrifluoride4-Bromo-3-nitrobenzotrifluoride 99%1-bromo-2-nitro-4-(trifluoromethyl)benzene1-Bromo-2-nitro-4-(trifluoromethyl)benzene2-Nitro-4-trifluoromethylbromobenzene2-Bromo-5-(trifluoromethyl)nitrobenzene

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

162333-02-0349-03-1

MDL Number

MFCD00014685MFCD03095413

PubChem SID

16097028524862574