CAS 400-99-7|2-nitro-4-(trifluoromethyl)phenol|2-nitro-4-(trifluoromethyl)phenol|4-Hydroxy-3-nitrobenzotrifluoride|4-Hydroxy-3-nitrobenzotrifluoride 97%|2-Hydroxy-5-(trifluoromethyl)nitrobenzene|2-N...

General Information

Structure

Molecular Formula

C₇H₄F₃NO₃

Molecular Mass

207.1067696

Exact Mass

207.01432765

Charge

InChI

InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H

InChIKey

XZEDEVRSUANQEM-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc(ccc1O)C(F)(F)F

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

6.4821157

H Acceptors

H Donor

LogD (pH = 5.5)

2.4448805

LogD (pH = 7.4)

1.5519994

Log P

2.487513

Molar Refractivity

40.3331

Polarizability

14.38141

Polar Surface Area

63.37

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

2-nitro-4-(trifluoromethyl)phenol

IUPAC name

2-nitro-4-(trifluoromethyl)phenol

Synonyms

4-Hydroxy-3-nitrobenzotrifluoride4-Hydroxy-3-nitrobenzotrifluoride 97%2-Hydroxy-5-(trifluoromethyl)nitrobenzene2-Nitro-4-(trifluoromethyl)phenol2-硝基-4-(三氟甲基)苯酚2-Nitro-4-(trifluoromethyl)phenol4-Hydroxy-3-nitrobenzotrifluoride2-nitro-4-(trifluoromethyl)phenol2-Nitro-4-Trifluoromethylphenol

Names and Identifiers

Registration numbers

MDL Number

EC Number

Beilstein Number

CAS Number

PubChem CID