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132839-58-8 molecular structure
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2-bromo-1-nitro-4-(trifluoromethyl)benzene

ChemBase ID: 51410
Molecular Formular: C7H3BrF3NO2
Molecular Mass: 270.0034296
Monoisotopic Mass: 268.929925
SMILES and InChIs

SMILES:
C(c1cc(c(cc1)[N+](=O)[O-])Br)(F)(F)F
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1Br)C(F)(F)F
InChI:
InChI=1S/C7H3BrF3NO2/c8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h1-3H
InChIKey:
DJOLBPUSSIOMKU-UHFFFAOYSA-N

Cite this record

CBID:51410 http://www.chembase.cn/molecule-51410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-nitro-4-(trifluoromethyl)benzene
IUPAC Traditional name
2-bromo-1-nitro-4-(trifluoromethyl)benzene
Synonyms
3-Bromo-4-nitrobenzotrifluoride
2-Bromo-4-(trifluoromethyl)nitrobenzene
CAS Number
132839-58-8
MDL Number
MFCD09998160
PubChem SID
162056173
PubChem CID
14790878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14790878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5598311  LogD (pH = 7.4) 3.5598311 
Log P 3.5598311  Molar Refractivity 46.9792 cm3
Polarizability 16.872076 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Toxic 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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