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1003708-24-4 molecular structure
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1-bromo-2,3-difluoro-4-nitrobenzene

ChemBase ID: 68502
Molecular Formular: C6H2BrF2NO2
Molecular Mass: 237.9863864
Monoisotopic Mass: 236.92369675
SMILES and InChIs

SMILES:
c1(c(c(c(cc1)Br)F)F)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1F)F)Br
InChI:
InChI=1S/C6H2BrF2NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
InChIKey:
GXNBBNIEEJTQST-UHFFFAOYSA-N

Cite this record

CBID:68502 http://www.chembase.cn/molecule-68502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2,3-difluoro-4-nitrobenzene
IUPAC Traditional name
1-bromo-2,3-difluoro-4-nitrobenzene
Synonyms
2,3-Difluoro-4-bromonitrobenzene
CAS Number
1003708-24-4
MDL Number
MFCD09839215
PubChem SID
162034233
PubChem CID
29919664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 29919664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9673865  LogD (pH = 7.4) 2.9673865 
Log P 2.9673865  Molar Refractivity 40.4341 cm3
Polarizability 15.073845 Å3 Polar Surface Area 43.14 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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