5-bromofuran-3-carboxylic acid

• ChemBase ID: 87632
• Molecular Formular: C5H3BrO3
• Molecular Mass: 190.97952
• Monoisotopic Mass: 189.92655596
• SMILES: o1cc(cc1Br)C(=O)O
• Canonical SMILES: Brc1occ(c1)C(=O)O
• InChI: InChI=1S/C5H3BrO3/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
• InChIKey: XYBPFWUNJQTZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromofuran-3-carboxylic acid
• IUPAC Traditional name: 5-bromofuran-3-carboxylic acid
• Synonyms: 2-Bromofuran-4-carboxylic acid; 5-bromo-3-furoic acid

Database IDs

• CAS Number: 58832-36-3
• MDL Number: MFCD08669547
• PubChem SID: 162074672
• PubChem CID: 13333560

CALCULATED PROPERTIES

• Acid pKa: 4.2903547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.006605813
• LogD (pH = 7.4): -1.7298125
• Log P: 1.2401824
• Molar Refractivity: 33.2324 cm^3
• Polarizability: 12.841838 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-139°C; 133 - 135°C
• Hydrophobicity(logP): 2.022

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95%; 98%