methyl 2-chloro-1,3-oxazole-5-carboxylate

• ChemBase ID: 77661
• Molecular Formular: C5H4ClNO3
• Molecular Mass: 161.54316
• Monoisotopic Mass: 160.98797067
• SMILES: n1c(oc(c1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cnc(o1)Cl
• InChI: InChI=1S/C5H4ClNO3/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3
• InChIKey: KUCMDJWRQCMWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: methyl 2-chloro-1,3-oxazole-5-carboxylate
• Synonyms: 2-Chloro-5-(methoxycarbonyl)-1,3-oxazole; Methyl 2-chloro-1,3-oxazole-5-carboxylate; Methyl 2-chlorooxazole-5-carboxylate

Database IDs

• CAS Number: 934236-41-6
• MDL Number: MFCD09265527
• PubChem SID: 162042533
• PubChem CID: 26370182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75262964
• LogD (pH = 7.4): 0.75262964
• Log P: 0.75262964
• Molar Refractivity: 33.6961 cm^3
• Polarizability: 13.018049 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%; 97%