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

• ChemBase ID: 28549
• Molecular Formular: C12H11F2NO2
• Molecular Mass: 239.2180464
• Monoisotopic Mass: 239.07578504
• SMILES: c1(c(onc1C)C)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1c(C)noc1C
• InChI: InChI=1S/C12H11F2NO2/c1-7-10(8(2)17-15-7)6-16-12-4-3-9(13)5-11(12)14/h3-5H,6H2,1-2H3
• InChIKey: OWEALCQJNUMXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenoxymethyl)-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-(2,4-difluorophenoxymethyl)-3,5-dimethyl-1,2-oxazole
• Synonyms: 4-[(2,4-Difluorophenoxy)methyl]-3,5-dimethylisoxazole

Database IDs

• MDL Number: MFCD09972041
• PubChem SID: 160991856
• PubChem CID: 24225591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5208933
• LogD (pH = 7.4): 2.520928
• Log P: 2.5209284
• Molar Refractivity: 58.7498 cm^3
• Polarizability: 21.426804 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