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

• ChemBase ID: 246003
• Molecular Formular: C10H7BrO3
• Molecular Mass: 255.06478
• Monoisotopic Mass: 253.95785608
• SMILES: o1c(cc2c1c(cc(c2)Br)C)C(=O)O
• Canonical SMILES: Brc1cc2cc(oc2c(c1)C)C(=O)O
• InChI: InChI=1S/C10H7BrO3/c1-5-2-7(11)3-6-4-8(10(12)13)14-9(5)6/h2-4H,1H3,(H,12,13)
• InChIKey: SICPVBNFSMTGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-7-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-bromo-7-methyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD18294032
• PubChem SID: 164301913
• PubChem CID: 63216788

CALCULATED PROPERTIES

• Acid pKa: 3.121718
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64165926
• LogD (pH = 7.4): -0.46610218
• Log P: 2.9921272
• Molar Refractivity: 54.6968 cm^3
• Polarizability: 21.651299 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 3.88

Product Information

• Purity: 95%