3-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzonitrile

• ChemBase ID: 243398
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(c(onc1C)C)COc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)OCc1c(C)noc1C
• InChI: InChI=1S/C13H12N2O2/c1-9-13(10(2)17-15-9)8-16-12-5-3-4-11(6-12)7-14/h3-6H,8H2,1-2H3
• InChIKey: YJRJXELEUXGHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzonitrile
• IUPAC Traditional name: 3-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzonitrile
• Synonyms: 3-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzonitrile

Database IDs

• MDL Number: MFCD07997028
• PubChem SID: 164299308
• PubChem CID: 7680911

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0915856
• LogD (pH = 7.4): 2.0916202
• Log P: 2.0916207
• Molar Refractivity: 64.0386 cm^3
• Polarizability: 23.781418 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.004

Product Information

• Purity: 95%