5-bromo-1-benzofuran-2-carboxylic acid

• ChemBase ID: 40910
• Molecular Formular: C9H5BrO3
• Molecular Mass: 241.0382
• Monoisotopic Mass: 239.94220602
• SMILES: c1(oc2c(c1)cc(cc2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)cc(o2)C(=O)O
• InChI: InChI=1S/C9H5BrO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
• InChIKey: QKUWZCOVKRUXKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-1-benzofuran-2-carboxylic acid
• Synonyms: 5-bromobenzofuran-2-carboxylic acid; 5-Bromo-benzofuran-2-carboxylic acid; 5-Bromo-1-benzofuran-2-carboxylic acid; 5-Bromo-2-carboxy-1-benzofuran; 5-Bromobenzo[b]furan-2-carboxylic acid

Database IDs

• CAS Number: 10242-11-2
• MDL Number: MFCD00093973
• PubChem SID: 162045673
• PubChem CID: 735247

CALCULATED PROPERTIES

• Acid pKa: 3.1001601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.108222716
• LogD (pH = 7.4): -0.98271686
• Log P: 2.478706
• Molar Refractivity: 49.6556 cm^3
• Polarizability: 19.910742 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-250°C; 259 - 261 °C; 260 - 262°C; 260-262°C
• Partition Coefficient: 2.383
• Hydrophobicity(logP): 3.381

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%