Basic information
- CAS
52779-85-8- Standard SMILES
CC(C#N)c1ccc(C(=O)c2cccs2)cc1- InChIKey
OFGUULGKDTVNML-UHFFFAOYSA-N- Molecular formula
- C14H11NOS
- Average molar mass
- 241.31 g/mol
- Monoisotopic mass
- 241.05613497
Names & identifiers
- Preferred name
- 2-(4-(Thien-2-ylcarbonyl)phenyl)propiononitrile
- IUPAC
- 2-[4-(thiophene-2-carbonyl)phenyl]propanenitrile
- English name
- 2-[4-(thien-2-ylcarbonyl)phenyl]propiononitrile
- Molecular formula
- C14H11NOS
- Molecular weight
- 241.31
Names & synonyms
52779-85-8EINECS 258-173-52-[4-(thiophene-2-carbonyl)phenyl]propanenitrile2-[4-(thien-2-ylcarbonyl)phenyl]propanonitrile2-(4-(Thien-2-ylcarbonyl)phenyl)propiononitrilep-(2-thenoyl)hydratroponitrileSCHEMBL7036492DTXSID30967233DB-260579NS000577962-[4-(Thien-2-ylcarbonyl)phenyl ]propiononitrile2-[4-(thien-2-ylcarbonyl)phenyl]propiononitrile
Show more names
α-Methyl-4-(2-thienylcarbonyl)benzeneacetonitrileBenzeneacetonitrile, α-methyl-4-(2-thienylcarbonyl)-
Database identifiers
- CAS
52779-85-8- PubChem CID
- 103686
- DTXSID
DTXSID30967233- EC Number
- 258-173-5
- Nikkaji
- J295.794I
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 69.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Boiling point
- 411 · 411.0±30.0 °C(Predicted)
- Density
- 1.203 · 1.203±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
12 records
Compound notes
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