ContaminantDB: Nitromethane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2014-08-29 05:54:38 UTC

Update Date

2026-04-17 19:01:35 UTC

Accession Number

CHEM003186

Identification

Common Name

Nitromethane

Class

Small Molecule

Description

Nitromethane is the simplest organic nitro compound. It is a slightly viscous, highly polar liquid commonly used as a solvent in a variety of industrial applications such as in extractions, as a reaction medium, and as a cleaning solvent. As an intermediate in organic synthesis, it is used widely in the manufacture of pharmaceuticals, pesticides, explosives, fibers, and coatings. It is also used as a racing fuel in Top Fuel drag racing, and as an important component in the fuel for miniature internal combustion engines that are used in radio-controlled models. Pure nitromethane is low in toxicity by ingestion or absorption through the skin. With insufficient ventilation, vapor concentrations are attainable which could cause respiratory tract irritation and central nervous system effects such as headache, dizziness and drowsiness, unconsciousness, or even death, similar to effects of other organic solvents or chemicals.

Contaminant Sources

HPV EPA Chemicals
IARC Carcinogens Group 2B
OECD HPV Chemicals
OSHA Hazardous Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Cigarette Toxin
Explosive Agent
Household Toxin
Industrial/Workplace Toxin
Organic Compound
Pesticide
Solvent
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3NO2	ChEBI
MeNO2	ChEBI

Chemical Formula

CH₃NO₂

Average Molecular Mass

61.040 g/mol

Monoisotopic Mass

61.016 g/mol

CAS Registry Number

75-52-5

IUPAC Name

nitromethane

Traditional Name

nitromethane

SMILES

CN(=O)=O

InChI Identifier

InChI=1S/CH3NO2/c1-2(3)4/h1H3

InChI Key

LYGJENNIWJXYER-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Allyl-type 1,3-dipolar organic compounds

Sub Class

Organic nitro compounds

Direct Parent

C-nitro compounds

Alternative Parents

Substituents

C-nitro compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

C-nitro compound (CHEBI:77701 )
a small molecule (CPD-8133 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Actin Filament
Cytoplasm
Dendritic Process
Extracellular

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Apoptosis	Not Available	map04210

Applications

polar aprotic solvent

Biological Roles

EC 4.3.1.3 (histidine ammonia-lyase) inhibitor

Chemical Roles

Physical Properties

State

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-29°C (244.15°K)
Boiling Point	100-103°C (373-376°K)
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	20.5 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	0.02	ChemAxon
logS	-0.47	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.82 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	12.59 m³·mol⁻¹	ChemAxon
Polarizability	4.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9000000000-0d8b42d155a313e28e54	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-7a089d3db38875cf98b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-cfd7ce27b0ce4b9da6b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-ab01e0270ee193390caa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-b4751f915d48f8c966d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-26e47c35d9810cc94853	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-f6ddab701b27eb29052c	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-01q9-9000000000-32858365cd408a36afd6	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum