2-(4-Chlorophenyl)-alpha-methyl-5-benzoxazoleacetonitrile
Basic information
- CAS
51234-36-7- Standard SMILES
CC(C#N)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1- InChIKey
RBGOLZYAUJDSGL-UHFFFAOYSA-N- Molecular formula
- C16H11ClN2O
- Average molar mass
- 282.72 g/mol
- Monoisotopic mass
- 282.0559907
Names & identifiers
- Preferred name
- 2-(4-Chlorophenyl)-alpha-methyl-5-benzoxazoleacetonitrile
- IUPAC
- 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanenitrile
- English name
- 2-(4-chlorophenyl)benzoxazole-5-propiononitrile
- Molecular formula
- C16H11ClN2O
- Molecular weight
- 282.72
Names & synonyms
51234-36-72-(4-Chlorophenyl)-alpha-methyl-5-benzoxazoleacetonitrile5-Benzoxazoleacetonitrile, 2-(4-chlorophenyl)-alpha-methyl-RefChem:1061216257-070-22-(2-(4-Chlorophenyl)benzo[d]oxazol-5-yl)propanenitrileBRN 10834082-(4-Chlorophenyl)benzoxazole-5-propiononitrileEINECS 257-070-22-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanenitrileDTXSID20965506RBGOLZYAUJDSGL-UHFFFAOYSA-N
Show more names
2-(4-Chlorophenyl)-α-methyl-5-benzoxazoleacetonitrile5-Benzoxazoleacetonitrile, 2-(4-chlorophenyl)-α-methyl-
Database identifiers
- CAS
51234-36-7- PubChem CID
- 198263
- DTXSID
DTXSID20965506- EC Number
- 257-070-2
- Nikkaji
- J261.664E
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 385
Physicochemical properties
- Melting point
- 150 · 150-153 °C(Solvent: Ethanol)
- Boiling point
- 416.641 · 416.641±30.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.284 · 1.284±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.819 · -0.819±0.10(predicted)
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Compound notes
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