CAS 16533-71-4|4-methyl-3,5-dinitrobenzoic acid|4-methyl-3,5-dinitrobenzoic acid|3,5-Dinitro-4-methylbenzoic acid|3,5-Dinitro-4-toluic acid|3,5-Dinitro-4-methylbenzoic acid|4-甲基-3,5-二硝基苯甲酸|4...

General Information

Structure

Molecular Formula

C₈H₆N₂O₆

Molecular Mass

226.14304

Exact Mass

226.02258592

Charge

InChI

InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)

InChIKey

LZWWZQXBKVZKIP-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc(cc(c1C)[N+](=O)[O-])C(=O)O

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

3.1917675

H Acceptors

H Donor

LogD (pH = 5.5)

-0.26080388

LogD (pH = 7.4)

-1.4226613

Log P

2.0242186

Molar Refractivity

50.9964

Polarizability

18.484642

Polar Surface Area

123.58

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

4-methyl-3,5-dinitrobenzoic acid

IUPAC name

4-methyl-3,5-dinitrobenzoic acid

Synonyms

3,5-Dinitro-4-methylbenzoic acid3,5-Dinitro-4-toluic acid4-甲基-3,5-二硝基苯甲酸3,5-二硝基-4-甲基苯甲酸3,5-Dinitro-4-methylbenzoic acid3,5-Dinitro-p-toluic acid4-Methyl-3,5-dinitrobenzoic acid3,5-二硝基对甲基苯甲酸4-Methyl-3,5-dinitrobenzoic acid

Names and Identifiers

Registration numbers

EC Number

Beilstein Number

MDL Number

CAS Number

PubChem SID