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

• ChemBase ID: 37453
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: o1c(c(c(n1)C)COc1ccc(cc1)C#N)C
• Canonical SMILES: N#Cc1ccc(cc1)OCc1c(C)noc1C
• InChI: InChI=1S/C13H12N2O2/c1-9-13(10(2)17-15-9)8-16-12-5-3-11(7-14)4-6-12/h3-6H,8H2,1-2H3
• InChIKey: DUDHHHURVHNGEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzonitrile
• IUPAC Traditional name: 4-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzonitrile
• Synonyms: 4-[(3,5-Dimethylisoxazol-4-yl)methoxy]benzonitrile

Database IDs

• MDL Number: MFCD10765624
• PubChem SID: 161000760
• PubChem CID: 7505949

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: 23.78064 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false