ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 297043
• Molecular Formular: C13H12FNO3
• Molecular Mass: 249.2376832
• Monoisotopic Mass: 249.08012147
• SMILES: CCOC(=O)c1c(onc1c1ccc(cc1)F)C
• Canonical SMILES: CCOC(=O)c1c(C)onc1c1ccc(cc1)F
• InChI: InChI=1S/C13H12FNO3/c1-3-17-13(16)11-8(2)18-15-12(11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3
• InChIKey: QQZTUBJEZZHCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• Synonyms: 3-(4-Fluorophenyl)-5-methylisoxazole-4-carboxylic acid ethyl ester; Ethyl 3-(4-fluorophenyl)-5-methylisoxazole-4-carboxylate; 3-(4-氟苯基)-5-甲基异恶唑-4-羧酸乙酯

Database IDs

• CAS Number: 954230-39-8
• MDL Number: MFCD09756447
• PubChem SID: 180682574
• PubChem CID: 22309061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0734143
• LogD (pH = 7.4): 3.073415
• Log P: 3.073415
• Molar Refractivity: 64.4042 cm^3
• Polarizability: 24.97838 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-59°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%