2-bromofuran-3-carboxylic acid

• ChemBase ID: 75936
• Molecular Formular: C5H3BrO3
• Molecular Mass: 190.97952
• Monoisotopic Mass: 189.92655596
• SMILES: o1c(c(cc1)C(=O)O)Br
• Canonical SMILES: OC(=O)c1ccoc1Br
• InChI: InChI=1S/C5H3BrO3/c6-4-3(5(7)8)1-2-9-4/h1-2H,(H,7,8)
• InChIKey: UJNWWTUUYCCIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromofuran-3-carboxylic acid
• IUPAC Traditional name: 2-bromofuran-3-carboxylic acid
• Synonyms: 2-bromo-3-furoic acid; 2-Bromofuran-3-carboxylic acid; 2-Bromo-3-carboxyfuran; 2-Bromo-3-furoic acid 97%

Database IDs

• CAS Number: 197846-05-2
• MDL Number: MFCD09702417
• PubChem SID: 162040854
• PubChem CID: 21162497

CALCULATED PROPERTIES

• Acid pKa: 4.2084074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.070549436
• LogD (pH = 7.4): -1.7875359
• Log P: 1.2401824
• Molar Refractivity: 33.2324 cm^3
• Polarizability: 12.844127 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

• Storage Warning: Irritant/Corrosive/Light Sensitive

Product Information

• Purity: 97%