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33696-00-3 molecular structure
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4-bromo-1-methoxy-2-nitrobenzene

ChemBase ID: 6977
Molecular Formular: C7H6BrNO3
Molecular Mass: 232.03144
Monoisotopic Mass: 230.95310506
SMILES and InChIs

SMILES:
c1c(cc(c(c1)OC)[N+](=O)[O-])Br
Canonical SMILES:
COc1ccc(cc1[N+](=O)[O-])Br
InChI:
InChI=1S/C7H6BrNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
InChIKey:
ORBHQHXVVMZIDP-UHFFFAOYSA-N

Cite this record

CBID:6977 http://www.chembase.cn/molecule-6977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-methoxy-2-nitrobenzene
IUPAC Traditional name
4-bromo-1-methoxy-2-nitrobenzene
Synonyms
4-Bromo-2-nitroanisole
5-Bromo-2-methoxynitrobenzene
CAS Number
33696-00-3
MDL Number
MFCD00055529
PubChem SID
160970284
PubChem CID
118533

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5243113  LogD (pH = 7.4) 2.5243113 
Log P 2.5243113  Molar Refractivity 46.4645 cm3
Polarizability 17.756319 Å3 Polar Surface Area 52.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-88°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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