3,5-dimethyl-4-(phenoxymethyl)-1,2-oxazole

• ChemBase ID: 60325
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: o1c(c(c(n1)C)COc1ccccc1)C
• Canonical SMILES: Cc1onc(c1COc1ccccc1)C
• InChI: InChI=1S/C12H13NO2/c1-9-12(10(2)15-13-9)8-14-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
• InChIKey: USUHCZGGIBTHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(phenoxymethyl)-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-(phenoxymethyl)-1,2-oxazole
• Synonyms: 3,5-Dimethyl-4-(phenoxymethyl)isoxazole

Database IDs

• MDL Number: MFCD01314794
• PubChem SID: 162026066
• PubChem CID: 1471894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2354896
• LogD (pH = 7.4): 2.2355242
• Log P: 2.2355247
• Molar Refractivity: 58.317 cm^3
• Polarizability: 21.942415 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false