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345-24-4 molecular structure
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1-bromo-2,4-difluoro-5-nitrobenzene

ChemBase ID: 42236
Molecular Formular: C6H2BrF2NO2
Molecular Mass: 237.9863864
Monoisotopic Mass: 236.92369675
SMILES and InChIs

SMILES:
c1c(c(cc(c1[N+](=O)[O-])F)F)Br
Canonical SMILES:
[O-][N+](=O)c1cc(Br)c(cc1F)F
InChI:
InChI=1S/C6H2BrF2NO2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H
InChIKey:
OOUUWURPSUSDTD-UHFFFAOYSA-N

Cite this record

CBID:42236 http://www.chembase.cn/molecule-42236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2,4-difluoro-5-nitrobenzene
IUPAC Traditional name
1-bromo-2,4-difluoro-5-nitrobenzene
Synonyms
1-Bromo-2,4-difluoro-5-nitrobenzene
1-Bromo-2,4-difluoro-5-nitrobenzene
5-Bromo-2,4-difluoronitrobenzene
CAS Number
345-24-4
MDL Number
MFCD00129166
PubChem SID
162046999
PubChem CID
223078

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 15.075134 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
85 °C @ 0.4mmHg expand Show data source
85°C/0.4mm 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
>95% expand Show data source
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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