7-bromo-1-benzofuran-2-carboxylic acid

• ChemBase ID: 257582
• Molecular Formular: C9H5BrO3
• Molecular Mass: 241.0382
• Monoisotopic Mass: 239.94220602
• SMILES: c1(oc2c(c1)cccc2Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(o1)c(Br)ccc2
• InChI: InChI=1S/C9H5BrO3/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4H,(H,11,12)
• InChIKey: OPYANDYWSZSRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-bromo-1-benzofuran-2-carboxylic acid
• Synonyms: 7-bromo-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 550998-59-9
• MDL Number: MFCD10699647
• PubChem SID: 164313492
• PubChem CID: 17982651

CALCULATED PROPERTIES

• Acid pKa: 3.098004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10622449
• LogD (pH = 7.4): -0.9830289
• Log P: 2.478706
• Molar Refractivity: 49.6556 cm^3
• Polarizability: 19.919975 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 3.381

Product Information

• Purity: 95%