methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 41268
• Molecular Formular: C12H9ClFNO3
• Molecular Mass: 269.6561632
• Monoisotopic Mass: 269.02549905
• SMILES: c1(c(c(on1)C)C(=O)OC)c1c(Cl)cccc1F
• Canonical SMILES: COC(=O)c1c(C)onc1c1c(F)cccc1Cl
• InChI: InChI=1S/C12H9ClFNO3/c1-6-9(12(16)17-2)11(15-18-6)10-7(13)4-3-5-8(10)14/h3-5H,1-2H3
• InChIKey: VUXXAVIGDIIYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• Synonyms: 3-(2-Chloro-6-fluorophenyl)-4-(methoxycarbonyl)-5-methylisoxazole; Methyl 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylate 97%; Methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxylate

Database IDs

• CAS Number: 4415-09-2
• MDL Number: MFCD00214743
• PubChem SID: 162046031
• PubChem CID: 2775337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3206518
• LogD (pH = 7.4): 3.3206518
• Log P: 3.3206518
• Molar Refractivity: 64.4604 cm^3
• Polarizability: 25.103638 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55 °C; 53-55°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%