4-bromofuran-2-carboxylic acid

• ChemBase ID: 286924
• Molecular Formular: C5H3BrO3
• Molecular Mass: 190.97952
• Monoisotopic Mass: 189.92655596
• SMILES: O=C(O)c1cc(Br)co1
• Canonical SMILES: OC(=O)c1cc(co1)Br
• InChI: InChI=1S/C5H3BrO3/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)
• InChIKey: QALYBHRYGIXHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromofuran-2-carboxylic acid
• IUPAC Traditional name: 4-bromofuran-2-carboxylic acid
• Synonyms: 4-Bromo-2-furoic acid

Database IDs

• CAS Number: 3439/2/9; 3439-02-9
• MDL Number: MFCD00092494
• PubChem SID: 180672455
• PubChem CID: 12239446

CALCULATED PROPERTIES

• Acid pKa: 3.100333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91049886
• LogD (pH = 7.4): -2.0015702
• Log P: 1.459828
• Molar Refractivity: 33.3279 cm^3
• Polarizability: 12.7887745 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%