7-bromo-1-benzofuran-5-carboxylic acid

• ChemBase ID: 247936
• Molecular Formular: C9H5BrO3
• Molecular Mass: 241.0382
• Monoisotopic Mass: 239.94220602
• SMILES: c1(C(=O)O)cc2c(c(c1)Br)occ2
• Canonical SMILES: OC(=O)c1cc(Br)c2c(c1)cco2
• InChI: InChI=1S/C9H5BrO3/c10-7-4-6(9(11)12)3-5-1-2-13-8(5)7/h1-4H,(H,11,12)
• InChIKey: VRGGTOQHOVHAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1-benzofuran-5-carboxylic acid
• IUPAC Traditional name: 7-bromo-1-benzofuran-5-carboxylic acid
• Synonyms: 7-bromo-1-benzofuran-5-carboxylic acid

Database IDs

• MDL Number: MFCD18451086
• PubChem SID: 164303846
• PubChem CID: 22144751

CALCULATED PROPERTIES

• Acid pKa: 3.814511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8705232
• LogD (pH = 7.4): -0.6969537
• Log P: 2.5587049
• Molar Refractivity: 49.7781 cm^3
• Polarizability: 19.910122 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%