CAS 394-25-2|1-methoxy-2-nitro-4-(trifluoromethyl)benzene|1-methoxy-2-nitro-4-(trifluoromethyl)benzene|4-Methoxy-3-nitrobenzotrifluoride|2-NITRO-4-TRIFLUOROMETHYLANISOLE|4-Methoxy-3-nitrobenzotriflu...

General Information

Structure

Molecular Formula

C₈H₆F₃NO₃

Molecular Mass

221.1333496

Exact Mass

221.02997772

Charge

InChI

InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3

InChIKey

MAAFHLOZHBKYTG-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1[N+](=O)[O-])C(F)(F)F

Isomeric Smiles

c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])OC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.633407

LogD (pH = 7.4)

2.633407

Log P

2.633407

Molar Refractivity

44.8154

Polarizability

16.200893

Polar Surface Area

52.37

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

4-Methoxy-3-nitrobenzotrifluoride2-NITRO-4-TRIFLUOROMETHYLANISOLE4-Methoxy-3-nitrobenzotrifluoride 98%3-硝基-4-甲氧基-α,α,α-三氟甲苯4-甲氧基-3-硝基三氟甲苯3-Nitro-4-methoxy-α,α,α-trifluorotoluene4-Methoxy-3-nitrobenzotrifluoride4-Methoxy-3-nitrobenzotrifluoride2-Nitro-4-(trifluoromethyl)anisole

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

CAS Number

EC Number

PubChem SID