2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 31098
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(c2c(oc1)cc(c(c2)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1cc(C)c(c2)C
• InChI: InChI=1S/C12H12O3/c1-7-3-10-9(5-12(13)14)6-15-11(10)4-8(7)2/h3-4,6H,5H2,1-2H3,(H,13,14)
• InChIKey: KRNWPUWNPFJHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6-dimethyl-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (5,6-dimethyl-1-benzofuran-3-yl)acetic acid
• Synonyms: (5,6-Dimethyl-benzofuran-3-yl)-acetic acid; (5,6-dimethyl-1-benzofuran-3-yl)acetic acid

Database IDs

• MDL Number: MFCD06335048
• PubChem SID: 160994405
• PubChem CID: 2113967

CALCULATED PROPERTIES

• Acid pKa: 4.8348255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0473795
• LogD (pH = 7.4): 0.2753683
• Log P: 2.7969604
• Molar Refractivity: 56.2891 cm^3
• Polarizability: 22.416685 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.922

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%