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114897-91-5 molecular structure
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2-(4-bromo-2-fluorophenyl)acetonitrile

ChemBase ID: 68428
Molecular Formular: C8H5BrFN
Molecular Mass: 214.0344032
Monoisotopic Mass: 212.95893939
SMILES and InChIs

SMILES:
C(c1c(cc(cc1)Br)F)C#N
Canonical SMILES:
N#CCc1ccc(cc1F)Br
InChI:
InChI=1S/C8H5BrFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
InChIKey:
QLASQEZPJFNZQC-UHFFFAOYSA-N

Cite this record

CBID:68428 http://www.chembase.cn/molecule-68428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromo-2-fluorophenyl)acetonitrile
IUPAC Traditional name
2-(4-bromo-2-fluorophenyl)acetonitrile
Synonyms
4-Bromo-2-fluorobenzyl cyanide
4-Bromo-2-fluorophenylacetonitrile
4-Bromo-2-fluorobenzyl cyanide
CAS Number
114897-91-5
MDL Number
MFCD07368653
PubChem SID
162034159
PubChem CID
7172308

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.187497  H Acceptors
H Donor LogD (pH = 5.5) 2.5803974 
LogD (pH = 7.4) 2.5803905  Log P 2.5803976 
Molar Refractivity 44.1841 cm3 Polarizability 16.474436 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
52.8-53°C expand Show data source
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
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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