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577-72-0 molecular structure
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4-methoxy-3-nitroaniline

ChemBase ID: 74371
Molecular Formular: C7H8N2O3
Molecular Mass: 168.15002
Monoisotopic Mass: 168.05349213
SMILES and InChIs

SMILES:
[N+](=O)(c1c(ccc(c1)N)OC)[O-]
Canonical SMILES:
COc1ccc(cc1[N+](=O)[O-])N
InChI:
InChI=1S/C7H8N2O3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3
InChIKey:
RUFOHZDEBFYQSV-UHFFFAOYSA-N

Cite this record

CBID:74371 http://www.chembase.cn/molecule-74371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-3-nitroaniline
IUPAC Traditional name
4-methoxy-3-nitroaniline
Synonyms
4-Amino-2-nitroanisole
5-Amino-2-methoxynitrobenzene
4-Methoxy-3-nitroaniline
CAS Number
577-72-0
MDL Number
MFCD00134138
PubChem SID
162039290
PubChem CID
123071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 123071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.92605346  LogD (pH = 7.4) 0.9266255 
Log P 0.92663276  Molar Refractivity 43.5421 cm3
Polarizability 15.9168825 Å3 Polar Surface Area 78.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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