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1483-55-2 molecular structure
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2-bromo-5-(trifluoromethyl)benzonitrile

ChemBase ID: 18845
Molecular Formular: C8H3BrF3N
Molecular Mass: 250.0153296
Monoisotopic Mass: 248.94009576
SMILES and InChIs

SMILES:
C(#N)c1c(Br)ccc(C(F)(F)F)c1
Canonical SMILES:
N#Cc1cc(ccc1Br)C(F)(F)F
InChI:
InChI=1S/C8H3BrF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
InChIKey:
ICEINTPQBJRYDE-UHFFFAOYSA-N

Cite this record

CBID:18845 http://www.chembase.cn/molecule-18845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-(trifluoromethyl)benzonitrile
IUPAC Traditional name
2-bromo-5-(trifluoromethyl)benzonitrile
Synonyms
2-Bromo-5-(trifluoromethyl)benzonitrile 98%
2-Bromo-5-(trifluoromethyl)benzonitrile
CAS Number
1483-55-2
MDL Number
MFCD03412187
PubChem SID
160982152
PubChem CID
12223980

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.475943  LogD (pH = 7.4) 3.475943 
Log P 3.475943  Molar Refractivity 45.3761 cm3
Polarizability 16.524271 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-51°C expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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