5-bromo-7-chloro-3-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 266593
• Molecular Formular: C10H6BrClO3
• Molecular Mass: 289.50984
• Monoisotopic Mass: 287.91888373
• SMILES: c1(c(c2c(o1)c(cc(c2)Br)Cl)C)C(=O)O
• Canonical SMILES: Brc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C10H6BrClO3/c1-4-6-2-5(11)3-7(12)9(6)15-8(4)10(13)14/h2-3H,1H3,(H,13,14)
• InChIKey: WUTGYKZDTLTOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-chloro-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-7-chloro-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-bromo-7-chloro-3-methyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD11207508
• PubChem SID: 164322503
• PubChem CID: 43154948

CALCULATED PROPERTIES

• Acid pKa: 2.9438326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0826882
• LogD (pH = 7.4): 0.11528084
• Log P: 3.5961719
• Molar Refractivity: 59.5016 cm^3
• Polarizability: 23.652122 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 4.319

Product Information

• Purity: 95%