CAS 98-46-4|M-trifluoromethylnitrobenzene|1-nitro-3-(trifluoromethyl)benzene|3-Nitrobenzotrifluoride|3-Nitrobenzotrifluoride 99%|3-硝基三氟甲苯|3-(Trifluoromethyl)nitrobenzene|3-Nitro-alpha,alpha,al...

General Information

Structure

Molecular Formula

C₇H₄F₃NO₂

Molecular Mass

191.1073696

Exact Mass

191.01941303

Charge

InChI

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

InChIKey

WHNAMGUAXHGCHH-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cccc(c1)C(F)(F)F

Isomeric Smiles

FC(c1cc(ccc1)[N+](=O)[O-])(F)F

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

13.641187

Polar Surface Area

43.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

M-trifluoromethylnitrobenzene

IUPAC name

1-nitro-3-(trifluoromethyl)benzene

Synonyms

3-Nitrobenzotrifluoride3-Nitrobenzotrifluoride 99%3-硝基三氟甲苯3-(Trifluoromethyl)nitrobenzene3-Nitro-alpha,alpha,alpha-trifluorotoluene3-Nitro-α,α,α-trifluorotoluene3-硝基-α,α,α-三氟甲苯m-NITROBENZOTRIFLUORIDE3-Nitrobenzotrifluoride1-Nitro-3-(trifluoromethyl)benzene

Names and Identifiers

Registration numbers

CAS Number

MDL Number

EC Number

PubChem SID

PubChem CID