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18242-39-2 molecular structure
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1-bromo-3,5-dinitrobenzene

ChemBase ID: 70420
Molecular Formular: C6H3BrN2O4
Molecular Mass: 247.00302
Monoisotopic Mass: 245.92761859
SMILES and InChIs

SMILES:
c1(cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Br
Canonical SMILES:
Brc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C6H3BrN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H
InChIKey:
OLDMYNWXIGPOCI-UHFFFAOYSA-N

Cite this record

CBID:70420 http://www.chembase.cn/molecule-70420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3,5-dinitrobenzene
IUPAC Traditional name
1-bromo-3,5-dinitrobenzene
Synonyms
1-Bromo-3,5-dinitrobenzene
CAS Number
18242-39-2
MDL Number
MFCD00156596
PubChem SID
162036139
PubChem CID
44534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.451305  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 17.346317 Å3
Polar Surface Area 86.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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