5,7-dibromo-1-benzofuran-2-carboxylic acid

• ChemBase ID: 228778
• Molecular Formular: C9H4Br2O3
• Molecular Mass: 319.93426
• Monoisotopic Mass: 317.85271799
• SMILES: o1c(cc2c1c(cc(c2)Br)Br)C(=O)O
• Canonical SMILES: Brc1cc2cc(oc2c(c1)Br)C(=O)O
• InChI: InChI=1S/C9H4Br2O3/c10-5-1-4-2-7(9(12)13)14-8(4)6(11)3-5/h1-3H,(H,12,13)
• InChIKey: PTCVMMBMRYJVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dibromo-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5,7-dibromo-1-benzofuran-2-carboxylic acid
• Synonyms: 5,7-Dibromo-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 90415-17-1
• MDL Number: MFCD00094315
• PubChem SID: 164284688
• PubChem CID: 3764106

CALCULATED PROPERTIES

• Acid pKa: 3.0978506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8748349
• LogD (pH = 7.4): -0.2142984
• Log P: 3.2474585
• Molar Refractivity: 57.2784 cm^3
• Polarizability: 22.99588 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 4.27

Product Information

• Purity: 95%