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303144-50-5 molecular structure
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2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile

ChemBase ID: 40010
Molecular Formular: C13H8FNOS
Molecular Mass: 245.2721232
Monoisotopic Mass: 245.0310631
SMILES and InChIs

SMILES:
c1(C(=O)c2c(F)cccc2)sc(cc1)CC#N
Canonical SMILES:
N#CCc1ccc(s1)C(=O)c1ccccc1F
InChI:
InChI=1S/C13H8FNOS/c14-11-4-2-1-3-10(11)13(16)12-6-5-9(17-12)7-8-15/h1-6H,7H2
InChIKey:
RLRKKMNSIAYGNS-UHFFFAOYSA-N

Cite this record

CBID:40010 http://www.chembase.cn/molecule-40010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile
IUPAC Traditional name
2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile
Synonyms
2-[5-(2-Fluorobenzoyl)-2-thienyl]acetonitrile
2-5-(2-Fluorobenzoyl)thien-2ylacetonitrile
2-(Cyanomethyl)-5-(2-fluorobenzoyl)thiophene 97%
CAS Number
303144-50-5
MDL Number
MFCD00664551
PubChem SID
162044773
PubChem CID
2774431

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774431 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.861115  H Acceptors
H Donor LogD (pH = 5.5) 3.3163185 
LogD (pH = 7.4) 3.3163037  Log P 3.3163188 
Molar Refractivity 63.8108 cm3 Polarizability 23.862608 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84 - 86 °C expand Show data source
84-86°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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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