CAS 610-39-9 | 3,4-DINITROTOLUENE | CAS Number 610-39-9

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610-39-9 | 3,4-DINITROTOLUENE

CAS No: 610-39-9 Catalog No: AG003IJ2 MDL No:MFCD00007270

Product Description

Catalog Number:

AG003IJ2

Chemical Name:

3,4-DINITROTOLUENE

CAS Number:

610-39-9

Molecular Formula:

C7H6N2O4

Molecular Weight:

182.1335

MDL Number:

MFCD00007270

IUPAC Name:

4-methyl-1,2-dinitrobenzene

InChI:

InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3

InChI Key:

INYDMNPNDHRJQJ-UHFFFAOYSA-N

SMILES:

Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]

EC Number:

210-222-1

UNII:

V6PS4L6ZHT

NSC Number:

52216

RTECS Number:

XT2100000

UN Number:

3454

Properties

Complexity:

220

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

182.033g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

182.135g/mol

Monoisotopic Mass:

182.033g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

91.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.1

Literature

Title	Journal
Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: a COSMO-RS simulation.	Chemosphere 20110401
Gas chromatography positive chemical ionization and tandem mass spectrometry for the analysis of organic high explosives.	Talanta 20050815
The response of adult rat sertoli cells, immortalized by a temperature-sensitive mutant of SV40, to 1,2-dinitrobenzene, 1,3-dinitrobenzene, 2,4-dinitrotoluene, 3,4-dinitrotoluene, and cadmium.	Cell biology and toxicology 20030401