CAS 402-54-0|1-nitro-4-(trifluoromethyl)benzene|1-nitro-4-(trifluoromethyl)benzene|4-Nitrobenzotrifluoride|4-(Trifluoromethyl)nitrobenzene|4-Nitrobenzotrifluoride 98%|4-硝基三氟甲苯|4-Nitrobenzotrif...

General Information

Structure

Molecular Formula

C₇H₄F₃NO₂

Molecular Mass

191.1073696

Exact Mass

191.01941303

Charge

InChI

InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H

InChIKey

XKYLCLMYQDFGKO-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc(cc1)C(F)(F)F

Isomeric Smiles

C(F)(F)(F)c1ccc(cc1)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.7910786

LogD (pH = 7.4)

2.7910786

Log P

2.7910786

Molar Refractivity

38.3522

Polarizability

13.641051

Polar Surface Area

43.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

1-nitro-4-(trifluoromethyl)benzene

Synonyms

4-Nitrobenzotrifluoride4-Nitrobenzotrifluoride 98%4-(Trifluoromethyl)nitrobenzene4-硝基-α,α,α-三氟甲苯4-硝基三氟甲苯4-Nitrobenzotrifluoride4-Nitro-α,α,α-trifluorotoluene对三氟甲基硝基苯4-Nitro-alpha,alpha,alpha-trifluorotoluene1-Nitro-4-(trifluoromethyl)benzene

IUPAC Traditional name

1-nitro-4-(trifluoromethyl)benzene

Names and Identifiers

Registration numbers

CAS Number

MDL Number

EC Number

PubChem SID