methyl 2-chloro-1,3-oxazole-4-carboxylate

• ChemBase ID: 64272
• Molecular Formular: C5H4ClNO3
• Molecular Mass: 161.54316
• Monoisotopic Mass: 160.98797067
• SMILES: c1(nc(oc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)Cl
• InChI: InChI=1S/C5H4ClNO3/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3
• InChIKey: GMAOHBOUJBPEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-chloro-1,3-oxazole-4-carboxylate
• Synonyms: Methyl 2-chloro-1,3-oxazole-4-carboxylate; Methyl 2-chlorooxazole-4-carboxylate

Database IDs

• CAS Number: 934236-35-8
• MDL Number: MFCD09265505
• PubChem SID: 162030011
• PubChem CID: 16427154

CALCULATED PROPERTIES

• Polarizability: 13.01493 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0184789
• LogD (pH = 7.4): 1.0184789
• Log P: 1.0184789
• Molar Refractivity: 33.4466 cm^3

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%; 95+%