methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 64106
• Molecular Formular: C6H6ClNO3
• Molecular Mass: 175.56974
• Monoisotopic Mass: 175.00362074
• SMILES: c1(nc(oc1)CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CCl
• InChI: InChI=1S/C6H6ClNO3/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3
• InChIKey: CMUKPCIZFMTLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate
• Synonyms: methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate; Methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate 97%; Methyl (2-chloromethyl)oxazole-4-carboxylate

Database IDs

• CAS Number: 208465-72-9
• MDL Number: MFCD06660133
• PubChem SID: 162029845
• PubChem CID: 2763199

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.764873
• LogD (pH = 7.4): 0.764873
• Log P: 0.764873
• Molar Refractivity: 37.6146 cm^3
• Polarizability: 14.629134 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76°C

Safety Information

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

Product Information

• Purity: 97%