methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 263618
• Molecular Formular: C6H6BrNO3
• Molecular Mass: 220.02074
• Monoisotopic Mass: 218.95310506
• SMILES: c1(noc(c1)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(on1)CBr
• InChI: InChI=1S/C6H6BrNO3/c1-10-6(9)5-2-4(3-7)11-8-5/h2H,3H2,1H3
• InChIKey: ARDHGTWSZBQZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate
• Synonyms: methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate

Database IDs

• MDL Number: MFCD11975679
• PubChem SID: 164319528
• PubChem CID: 13371027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.219857
• LogD (pH = 7.4): 1.219857
• Log P: 1.219857
• Molar Refractivity: 41.8812 cm^3
• Polarizability: 15.708698 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.154

Product Information

• Purity: 95%