methyl 5-(4-fluorophenyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 100163
• Molecular Formular: C11H8FNO3
• Molecular Mass: 221.1845232
• Monoisotopic Mass: 221.04882134
• SMILES: n1coc(c1C(=O)OC)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1ncoc1c1ccc(cc1)F
• InChI: InChI=1S/C11H8FNO3/c1-15-11(14)9-10(16-6-13-9)7-2-4-8(12)5-3-7/h2-6H,1H3
• InChIKey: YQPWNMIICDXUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-fluorophenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 5-(4-fluorophenyl)-1,3-oxazole-4-carboxylate
• Synonyms: 5-(4-Fluorophenyl)-4-(methoxycarbonyl)-1,3-oxazole; 1-Fluoro-4-[4-(methoxycarbonyl)-1,3-oxazol-5-yl]benzene; Methyl 5-(4-fluorophenyl)-1,3-oxazole-4-carboxylate; Methyl 5-(4-fluorophenyl)oxazole-4-carboxylate

Database IDs

• CAS Number: 89204-90-0
• MDL Number: MFCD09800994
• PubChem SID: 162086611
• PubChem CID: 13290633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0143929
• LogD (pH = 7.4): 2.0143929
• Log P: 1.8143929
• Molar Refractivity: 53.6508 cm^3
• Polarizability: 21.396746 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%