ethyl 2-bromo-1,3-oxazole-4-carboxylate

• ChemBase ID: 52771
• Molecular Formular: C6H6BrNO3
• Molecular Mass: 220.02074
• Monoisotopic Mass: 218.95310506
• SMILES: c1(coc(n1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)Br
• InChI: InChI=1S/C6H6BrNO3/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3
• InChIKey: SGIBUKNPAQMWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-1,3-oxazole-4-carboxylate
• Synonyms: Ethyl 2-bromooxazole-4-carboxylate; 2-Bromo-4-(ethoxycarbonyl)-1,3-oxazole; Ethyl 2-bromo-1,3-oxazole-4-carboxylate

Database IDs

• CAS Number: 460081-20-3
• MDL Number: MFCD09801023
• PubChem SID: 162057534
• PubChem CID: 26370035

CALCULATED PROPERTIES

• Acid pKa: 19.50252
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7253395
• LogD (pH = 7.4): 1.7253395
• Log P: 1.5253396
• Molar Refractivity: 40.7941 cm^3
• Polarizability: 15.901254 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store at -20°C
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%