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

• ChemBase ID: 144156
• Molecular Formular: C10H7BrO4
• Molecular Mass: 271.06418
• Monoisotopic Mass: 269.9527707
• SMILES: COc1cc(cc2c1oc(c2)C(=O)O)Br
• Canonical SMILES: COc1cc(Br)cc2c1oc(c2)C(=O)O
• InChI: InChI=1S/C10H7BrO4/c1-14-7-4-6(11)2-5-3-8(10(12)13)15-9(5)7/h2-4H,1H3,(H,12,13)
• InChIKey: OEICZFFUNDGUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Bromo-7-methoxy-1-benzofuran-2-carboxylic acid; 5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 20037-37-0
• MDL Number: MFCD04352513
• PubChem SID: 162238373
• PubChem CID: 3358971

CALCULATED PROPERTIES

• Acid pKa: 3.1321042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.019768372
• LogD (pH = 7.4): -1.1356076
• Log P: 2.3210347
• Molar Refractivity: 56.1188 cm^3
• Polarizability: 22.47931 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H7BrO4

DETAILS

Sigma Aldrich - CBR00224

Other Notes
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