5-bromo-3-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 118099
• Molecular Formular: C10H7BrO3
• Molecular Mass: 255.06478
• Monoisotopic Mass: 253.95785608
• SMILES: c1(c(c2c(o1)ccc(c2)Br)C)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C10H7BrO3/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: XXPAQRBXERJCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Bromo-3-methyl-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 50638-08-9
• MDL Number: MFCD03965820
• PubChem SID: 162091089
• PubChem CID: 2388828

CALCULATED PROPERTIES

• Acid pKa: 2.9388595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47416472
• LogD (pH = 7.4): -0.4892874
• Log P: 2.9921272
• Molar Refractivity: 54.6968 cm^3
• Polarizability: 21.650606 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Partition Coefficient: 2.492
• Hydrophobicity(logP): 3.58

Product Information

• Purity: 95%; 95+%