ContaminantDB: Aniline, 3-methoxy-

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

Record Information

Version

1.0

Creation Date

2016-05-19 05:01:27 UTC

Update Date

2016-11-09 01:15:16 UTC

Accession Number

CHEM015741

Identification

Common Name

Aniline, 3-methoxy-

Class

Small Molecule

Description

m-Anisidine is an organic compound with the formula CH3OC6H4NH2. A white solid, commercial samples can appear grey or brown owing to air oxidation. It is one of three isomers of the methoxy-containing aniline derivative.

Contaminant Sources

OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
3-Anisidine	MeSH

Chemical Formula

C₇H₉NO

Average Molecular Mass

123.155 g/mol

Monoisotopic Mass

123.068 g/mol

CAS Registry Number

536-90-3

IUPAC Name

3-methoxyaniline

Traditional Name

M-anisidine

SMILES

COC1=CC=CC(N)=C1

InChI Identifier

InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3

InChI Key

NCBZRJODKRCREW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Aminophenyl ether
Methoxyaniline
Phenoxy compound
Anisole
Aniline or substituted anilines
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	24.4 g/L	ALOGPS
logP	1.01	ALOGPS
logP	0.99	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.25 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.22 m³·mol⁻¹	ChemAxon
Polarizability	13.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-96866458705a264a16b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-a210a1770320ecaff322	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9000000000-31c08f9dea1c988483c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-9c2594551b07ef50662c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-f04f52dea054ae81e35d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0537-9100000000-fa8a9298f7fa12c7b256	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

M-Anisidine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10824

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Aniline, 3-methoxy- (CHEM015741)

Structure for CHEM015741: Aniline, 3-methoxy-