Basic information
- CAS
342377-46-2- Standard SMILES
CC(C)c1ccc(C=C(C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1- InChIKey
NWPRBJVFIDSFDI-UHFFFAOYSA-N- Molecular formula
- C21H16Cl2N2S
- Average molar mass
- 399.3 g/mol
- Monoisotopic mass
- 398.0411251
Names & identifiers
- Preferred name
- 2-[4-(2,4-Dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile
- IUPAC
- 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile
- English name
- 2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-isopropylphenyl)acrylonitrile
- Molecular formula
- C21H16Cl2N2S
- Molecular weight
- 399.34
Names & synonyms
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-isopropylphenyl)acrylonitrile2-Thiazoleacetonitrile, 4-(2,4-dichlorophenyl)-α-[[4-(1-methylethyl)phenyl]methylene]-
Database identifiers
- CAS
342377-46-2- PubChem CID
- 2855995
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 547
Physicochemical properties
- Boiling point
- 539.65 · 539.650±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.297 · 1.297±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.075 · -1.075±0.10(predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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