methyl 4-bromofuran-2-carboxylate

• ChemBase ID: 69264
• Molecular Formular: C6H5BrO3
• Molecular Mass: 205.0061
• Monoisotopic Mass: 203.94220602
• SMILES: o1c(cc(c1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(co1)Br
• InChI: InChI=1S/C6H5BrO3/c1-9-6(8)5-2-4(7)3-10-5/h2-3H,1H3
• InChIKey: RKEXKLRKXLRNMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromofuran-2-carboxylate
• IUPAC Traditional name: methyl 4-bromofuran-2-carboxylate
• Synonyms: Methyl 4-bromofuran-2-carboxylate

Database IDs

• CAS Number: 58235-80-6
• MDL Number: MFCD00092559
• PubChem SID: 162034991
• PubChem CID: 12239443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.805722
• LogD (pH = 7.4): 1.805722
• Log P: 1.805722
• Molar Refractivity: 38.097 cm^3
• Polarizability: 14.764767 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%