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220239-65-6 molecular structure
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2-[4-fluoro-3-(trifluoromethyl)phenyl]acetonitrile

ChemBase ID: 7313
Molecular Formular: C9H5F4N
Molecular Mass: 203.1363128
Monoisotopic Mass: 203.03581205
SMILES and InChIs

SMILES:
C(#N)Cc1cc(c(cc1)F)C(F)(F)F
Canonical SMILES:
N#CCc1ccc(c(c1)C(F)(F)F)F
InChI:
InChI=1S/C9H5F4N/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13/h1-2,5H,3H2
InChIKey:
ZWNJWEIQLXEBAM-UHFFFAOYSA-N

Cite this record

CBID:7313 http://www.chembase.cn/molecule-7313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-fluoro-3-(trifluoromethyl)phenyl]acetonitrile
IUPAC Traditional name
2-[4-fluoro-3-(trifluoromethyl)phenyl]acetonitrile
Synonyms
3-Trifluoromethyl-4-fluorobenzyl cyanide
4-Fluoro-3-(trifluoromethyl)phenylacetonitrile 98%
4-Fluoro-3-(trifluoromethyl)phenyl-acetonitrile
4-Fluoro-3-(trifluoroMethyl)phenylacetonitrile
CAS Number
220239-65-6
MDL Number
MFCD00061183
PubChem SID
160970620
PubChem CID
2737603

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.396152  H Acceptors
H Donor LogD (pH = 5.5) 2.6894934 
LogD (pH = 7.4) 2.689493  Log P 2.6894934 
Molar Refractivity 42.535 cm3 Polarizability 14.910091 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)
Boiling Point
93°C/10mm expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic 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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