2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]acetonitrile

• ChemBase ID: 254482
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: n1c(occ1CC#N)c1ccc(cc1)C
• Canonical SMILES: N#CCc1coc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C12H10N2O/c1-9-2-4-10(5-3-9)12-14-11(6-7-13)8-15-12/h2-5,8H,6H2,1H3
• InChIKey: XWAODXJZIFRTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]acetonitrile
• IUPAC Traditional name: 2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]acetonitrile
• Synonyms: [2-(4-methylphenyl)-1,3-oxazol-4-yl]acetonitrile

Database IDs

• MDL Number: MFCD09802197
• PubChem SID: 164310392
• PubChem CID: 26691827

CALCULATED PROPERTIES

• Acid pKa: 10.482828
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5348718
• LogD (pH = 7.4): 2.534518
• Log P: 2.5348763
• Molar Refractivity: 66.8251 cm^3
• Polarizability: 21.868038 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.84

Product Information

• Purity: 95%