CAS 534-52-1|2-methyl-4,6-dinitrophenol|3,5-DINITRO-2-HYDROXYTOLUENE|sinox|4,6-二硝基-邻甲酚|4,6-二硝基邻甲酚|lipan|4,6-Dinitro-2-methylphenol|DNOC|4,6-Dinitro-o-cresol|4,6-二硝基-2-甲酚|3,5-Dinitro...

General Information

Structure

Molecular Formula

C₇H₆N₂O₅

Molecular Mass

198.13294

Exact Mass

198.0276713

Charge

InChI

InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

InChIKey

ZXVONLUNISGICL-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

Cc1c(O)c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]

Calculated Properties

JChem

LogD (pH = 7.4)

0.20

LogD (pH = 5.5)

1.42

Log P

2.06

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

4.95

Polar Surface Area

106.51

Polarizability

16.65

Molar Refractivity

45.72

LOG S

-2.76

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-methyl-4,6-dinitrophenol

Synonyms

3,5-DINITRO-2-HYDROXYTOLUENE4,6-二硝基-邻甲酚4,6-二硝基邻甲酚4,6-Dinitro-2-methylphenolDNOC4,6-Dinitro-o-cresol4,6-二硝基-2-甲酚3,5-Dinitro-2-hydroxytoluene2-Methyl-4,6-dinitrophenol3,5-二硝基-2-羟基甲苯DNOC4,6-二硝基邻甲酚2-Methyl-4,6-dinitrophenolAntinonnin2,4-Dinitro-6-methylphenol3,5-dinitro-2-hydroxytoluene6-methyl-2,4-dinitrophenol4,6-dinitro-o-cresol4,6-dinitro-o-cresolDNOC4,6-Dinitro-o-cresol

IUPAC Traditional name

sinox lipan dinitro

Names and Identifiers

Registration numbers

CAS Number

EC Number

Beilstein Number

MDL Number