2-(6-bromo-3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid

• ChemBase ID: 29999
• Molecular Formular: C10H7BrO4
• Molecular Mass: 271.06418
• Monoisotopic Mass: 269.9527707
• SMILES: C1(=O)OC(c2c1ccc(c2)Br)CC(=O)O
• Canonical SMILES: OC(=O)CC1OC(=O)c2c1cc(Br)cc2
• InChI: InChI=1S/C10H7BrO4/c11-5-1-2-6-7(3-5)8(4-9(12)13)15-10(6)14/h1-3,8H,4H2,(H,12,13)
• InChIKey: RTFXMSNXRSVQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid
• IUPAC Traditional name: (6-bromo-3-oxo-1H-2-benzofuran-1-yl)acetic acid
• Synonyms: (6-Bromo-3-oxo-1,3-dihydro-isobenzofuran-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD00448671
• PubChem SID: 160993306
• PubChem CID: 3095115

CALCULATED PROPERTIES

• Acid pKa: 2.7483637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61394674
• LogD (pH = 7.4): -1.4264091
• Log P: 2.0714657
• Molar Refractivity: 54.7149 cm^3
• Polarizability: 21.27087 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false