3-Phenylisothiazole-4-carbonitrile
Basic information
- CAS
13950-68-0- Standard SMILES
N#Cc1csnc1-c1ccccc1- InChIKey
LKHZZEODTDWANF-UHFFFAOYSA-N- Molecular formula
- C10H6N2S
- Average molar mass
- 186.24 g/mol
- Monoisotopic mass
- 186.02516937
Names & identifiers
- Preferred name
- 3-Phenylisothiazole-4-carbonitrile
- IUPAC
- 3-phenyl-1,2-thiazole-4-carbonitrile
- English name
- 3-Phenylisothiazole-4-carbonitrile
- Molecular formula
- C10H6N2S
- Molecular weight
- 186.23
Names & synonyms
3-Phenylisothiazole-4-carbonitrile13950-68-0DTXSID50333592RefChem:281806DTXCID602846823-phenyl-1,2-thiazole-4-carbonitrileSCHEMBL92208983-phenyl-4-isothiazolecarbonitrile3-phenyl-isothiazole-4-carbonitrile4-Isothiazolecarbonitrile, 3-phenyl-AKOS016008019DB-339495
Database identifiers
- CAS
13950-68-0- PubChem CID
- 512962
- DTXSID
DTXSID50333592
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Melting point
- 54 · 54-55℃
- Boiling point
- 274.1 ℃ · 274.1℃
- Density
- 1.3 · 1.30
- Flash point
- 119.6 ℃ · 119.6℃
- storage temp.
- 2 · 2-8°C
- pka
- -0.34 · -0.34±0.22(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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