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610-38-8 molecular structure
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4-bromo-1,2-dinitrobenzene

ChemBase ID: 289700
Molecular Formular: C6H3BrN2O4
Molecular Mass: 247.00302
Monoisotopic Mass: 245.92761859
SMILES and InChIs

SMILES:
[O-][N+](=O)c1c(cc(Br)cc1)[N+](=O)[O-]
Canonical SMILES:
Brc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C6H3BrN2O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H
InChIKey:
XNXZZFQZGVFMAN-UHFFFAOYSA-N

Cite this record

CBID:289700 http://www.chembase.cn/molecule-289700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1,2-dinitrobenzene
IUPAC Traditional name
4-bromo-1,2-dinitrobenzene
Synonyms
4-Bromo-1,2-dinitrobenzene
CAS Number
610-38-8
MDL Number
MFCD00474634
PubChem SID
180675231
PubChem CID
61152

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61152 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6219668  LogD (pH = 7.4) 2.6219668 
Log P 2.6219668  Molar Refractivity 46.3218 cm3
Polarizability 17.350418 Å3 Polar Surface Area 86.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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