ethyl 4-bromofuran-2-carboxylate

• ChemBase ID: 289437
• Molecular Formular: C7H7BrO3
• Molecular Mass: 219.03268
• Monoisotopic Mass: 217.95785608
• SMILES: CCOC(=O)c1cc(Br)co1
• Canonical SMILES: CCOC(=O)c1cc(co1)Br
• InChI: InChI=1S/C7H7BrO3/c1-2-10-7(9)6-3-5(8)4-11-6/h3-4H,2H2,1H3
• InChIKey: AQMPODQTKHURHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromofuran-2-carboxylate
• IUPAC Traditional name: ethyl 4-bromofuran-2-carboxylate
• Synonyms: Ethyl 4-bromofuran-2-carboxylate

Database IDs

• CAS Number: 58471-32-2
• PubChem SID: 180674968
• PubChem CID: 58064765

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.16253
• LogD (pH = 7.4): 2.16253
• Log P: 2.16253
• Molar Refractivity: 42.8456 cm^3
• Polarizability: 16.543163 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%