CAS 66684-58-0|1,2,3-Trifluoro-5-nitrobenzene|1,2,3-trifluoro-5-nitrobenzene|1,2,3-trifluoro-5-nitrobenzene|1,2,3-三氟-5-硝基苯|1-硝基-3,4,5-三氟苯|3,4,5-Trifluoronitrobenzene|3,4,5-三氟硝基苯|1,2,3...

General Information

Structure

Molecular Formula

C₆H₂F₃NO₂

Molecular Mass

177.0807896

Exact Mass

177.00376297

Charge

InChI

InChI=1S/C6H2F3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H

InChIKey

PTTUMBGORBMNBN-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc(F)c(c(c1)F)F

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.3413358

LogD (pH = 7.4)

2.3413358

Log P

2.3413358

Molar Refractivity

33.0277

Polarizability

11.808402

Polar Surface Area

43.14

Rotatable Bonds

Lipinski's Rule of Five

true

Acid pKa

19.624249

Data Source

Names and Identifiers

Synonyms

1,2,3-Trifluoro-5-nitrobenzene1,2,3-三氟-5-硝基苯1-硝基-3,4,5-三氟苯3,4,5-Trifluoronitrobenzene3,4,5-三氟硝基苯1,2,3-Trifluoro-5-nitrobenzene1-Nitro-3,4,5-trifluorobenzene3,4,5-Trifluoronitrobenzene3,4,5-Trifluoronitrobenzene1,2,3-三氟-5-硝基苯1,2,3-Trifluoro-5-nitrobenzene5-Nitro-1,2,3-trifluorobenzene

IUPAC name

1,2,3-trifluoro-5-nitrobenzene

IUPAC Traditional name

1,2,3-trifluoro-5-nitrobenzene

Names and Identifiers

Registration numbers

CAS Number

66684-58-0

MDL Number

MFCD00456803

Beilstein Number

2455018