5-bromo-3-methylfuran-2-carboxylic acid

• ChemBase ID: 259610
• Molecular Formular: C6H5BrO3
• Molecular Mass: 205.0061
• Monoisotopic Mass: 203.94220602
• SMILES: c1(c(cc(o1)Br)C)C(=O)O
• Canonical SMILES: Brc1cc(c(o1)C(=O)O)C
• InChI: InChI=1S/C6H5BrO3/c1-3-2-4(7)10-5(3)6(8)9/h2H,1H3,(H,8,9)
• InChIKey: WXEJPQJVASKGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-3-methylfuran-2-carboxylic acid
• Synonyms: 5-bromo-3-methylfuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD06227464
• PubChem SID: 164315520
• PubChem CID: 23444872

CALCULATED PROPERTIES

• Acid pKa: 2.9355555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8473306
• LogD (pH = 7.4): -1.8081547
• Log P: 1.6736048
• Molar Refractivity: 38.1511 cm^3
• Polarizability: 14.542263 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.221

Product Information

• Purity: 95%