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239087-11-7 molecular structure
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2-[2-fluoro-4-(trifluoromethyl)phenyl]acetonitrile

ChemBase ID: 7416
Molecular Formular: C9H5F4N
Molecular Mass: 203.1363128
Monoisotopic Mass: 203.03581205
SMILES and InChIs

SMILES:
C(#N)Cc1c(cc(cc1)C(F)(F)F)F
Canonical SMILES:
N#CCc1ccc(cc1F)C(F)(F)F
InChI:
InChI=1S/C9H5F4N/c10-8-5-7(9(11,12)13)2-1-6(8)3-4-14/h1-2,5H,3H2
InChIKey:
ZLGSJWMEAQTLFY-UHFFFAOYSA-N

Cite this record

CBID:7416 http://www.chembase.cn/molecule-7416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-fluoro-4-(trifluoromethyl)phenyl]acetonitrile
IUPAC Traditional name
2-[2-fluoro-4-(trifluoromethyl)phenyl]acetonitrile
Synonyms
4-(Cyanomethyl)-3-fluorobenzotrifluoride
2-Fluoro-4-(trifluoromethyl)phenylacetonitrile 98%
2-Fluoro-4-(trifluoromethyl)-phenylacetonitrile
2-Fluoro-4-(trifluoromethyl)phenylacetonitrile
CAS Number
239087-11-7
MDL Number
MFCD00061179
PubChem SID
160970723
PubChem CID
2737597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.155792  H Acceptors
H Donor LogD (pH = 5.5) 2.6894932 
LogD (pH = 7.4) 2.6894858  Log P 2.6894934 
Molar Refractivity 42.535 cm3 Polarizability 14.910307 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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