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500298-30-6 molecular structure
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1-bromo-3-methoxy-2-nitrobenzene

ChemBase ID: 87328
Molecular Formular: C7H6BrNO3
Molecular Mass: 232.03144
Monoisotopic Mass: 230.95310506
SMILES and InChIs

SMILES:
O(c1c(c(ccc1)Br)[N+](=O)[O-])C
Canonical SMILES:
COc1cccc(c1[N+](=O)[O-])Br
InChI:
InChI=1S/C7H6BrNO3/c1-12-6-4-2-3-5(8)7(6)9(10)11/h2-4H,1H3
InChIKey:
ORSPVBUIPTYLLO-UHFFFAOYSA-N

Cite this record

CBID:87328 http://www.chembase.cn/molecule-87328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-methoxy-2-nitrobenzene
IUPAC Traditional name
1-bromo-3-methoxy-2-nitrobenzene
Synonyms
2-Bromo-6-methoxynitrobenzene
3-Bromo-2-nitroanisole 98%
CAS Number
500298-30-6
MDL Number
MFCD11101044
PubChem SID
162074435
PubChem CID
258734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR30707 external link Add to cart Please log in.
Data Source Data ID
PubChem 258734 external link

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 47.4687 cm3
Polarizability 17.762848 Å3 Polar Surface Area 55.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
73-74°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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