ContaminantDB: Benzene, 1-methoxy-2-nitro-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:51:55 UTC

Update Date

2016-11-09 01:15:13 UTC

Accession Number

CHEM015477

Identification

Common Name

Benzene, 1-methoxy-2-nitro-

Class

Small Molecule

Description

A member of the class of 2-nitroanisoles that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group.

Contaminant Sources

HPV EPA Chemicals
IARC Carcinogens Group 2B
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Nitro-2-methoxybenzene	ChEBI
O-Methoxynitrobenzene	ChEBI
O-Nitroanisole	ChEBI
O-Nitrophenyl methyl ether	ChEBI
Ortho-nitroanisole	MeSH
2-Nitroanisole	MeSH

Chemical Formula

C₇H₇NO₃

Average Molecular Mass

153.137 g/mol

Monoisotopic Mass

153.043 g/mol

CAS Registry Number

91-23-6

IUPAC Name

1-methoxy-2-nitrobenzene

Traditional Name

2-nitroanisole

SMILES

COC1=CC=CC=C1N(=O)=O

InChI Identifier

InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3

InChI Key

CFBYEGUGFPZCNF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrophenyl ethers

Alternative Parents

Substituents

Nitrophenyl ether
Methoxyaniline
Phenoxy compound
Nitroaromatic compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
C-nitro compound
Organic nitro compound
Ether
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

2-nitroanisoles (CHEBI:48722 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.84 g/L	ALOGPS
logP	2.02	ALOGPS
logP	1.76	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.85 m³·mol⁻¹	ChemAxon
Polarizability	14.02 Å³	ChemAxon
Number of Rings	1	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-913e95b586e221047db1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-fac6c3544fddd72dcb33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004m-2900000000-371a1f5229fe79e2bf12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-0a4033354d9f42ad5f91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-44f3d90cb5b12c9889b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f7o-6900000000-7e3b6843ec8684e9176f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Nitroanisole

Chemspider ID

Not Available

ChEBI ID

48722

PubChem Compound ID

7048

Kegg Compound ID

C19270

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16601807

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21187827

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21217841

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21946300

Benzene, 1-methoxy-2-nitro- (CHEM015477)

Structure for CHEM015477: Benzene, 1-methoxy-2-nitro-