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16554-45-3 molecular structure
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2-methoxy-6-nitroaniline

ChemBase ID: 68608
Molecular Formular: C7H8N2O3
Molecular Mass: 168.15002
Monoisotopic Mass: 168.05349213
SMILES and InChIs

SMILES:
Nc1c(cccc1[N+](=O)[O-])OC
Canonical SMILES:
COc1cccc(c1N)[N+](=O)[O-]
InChI:
InChI=1S/C7H8N2O3/c1-12-6-4-2-3-5(7(6)8)9(10)11/h2-4H,8H2,1H3
InChIKey:
NDKWDGCTUOOAPF-UHFFFAOYSA-N

Cite this record

CBID:68608 http://www.chembase.cn/molecule-68608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-6-nitroaniline
IUPAC Traditional name
2-methoxy-6-nitroaniline
Synonyms
2-Methoxy-6-nitrophenylamine
2-Amino-3-nitroanisole
6-Nitro-o-anisidine
2-Methoxy-6-nitroaniline
CAS Number
16554-45-3
EC Number
240-617-4
MDL Number
MFCD01930197
PubChem SID
162034338
PubChem CID
85491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 85491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.19289  H Acceptors
H Donor LogD (pH = 5.5) 1.5766327 
LogD (pH = 7.4) 1.5766327  Log P 1.5766327 
Molar Refractivity 44.5463 cm3 Polarizability 15.918048 Å3
Polar Surface Area 81.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
73-78°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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