2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetonitrile

• ChemBase ID: 253077
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: n1c(oc(c1CC#N)C)c1ccccc1
• Canonical SMILES: N#CCc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C12H10N2O/c1-9-11(7-8-13)14-12(15-9)10-5-3-2-4-6-10/h2-6H,7H2,1H3
• InChIKey: ONGPDHWUKNYNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetonitrile
• Synonyms: (5-methyl-2-phenyl-1,3-oxazol-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD08691340
• PubChem SID: 164308987
• PubChem CID: 11849170

CALCULATED PROPERTIES

• Molar Refractivity: 66.9336 cm^3
• Acid pKa: 10.615712
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2210128
• LogD (pH = 7.4): 2.2207522
• Log P: 2.2210162
• Polarizability: 21.868626 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.56

Product Information

• Purity: 95%