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

• ChemBase ID: 40393
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(c(c(on1)C)C(=O)OC)c1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1c(C)onc1c1ccccc1Cl
• InChI: InChI=1S/C12H10ClNO3/c1-7-10(12(15)16-2)11(14-17-7)8-5-3-4-6-9(8)13/h3-6H,1-2H3
• InChIKey: XJKXWSPETWYDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• Synonyms: Methyl 3-(2-chlorophenyl)-5-methyl-4-isoxazolecarboxylate

Database IDs

• CAS Number: 4357-94-2
• MDL Number: MFCD00214711
• PubChem SID: 162045156
• PubChem CID: 2763469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1779494
• LogD (pH = 7.4): 3.17795
• Log P: 3.17795
• Molar Refractivity: 64.244 cm^3
• Polarizability: 25.355461 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C; 56-58°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%