2-(6-methyl-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 30126
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1(c2c(oc1)cc(cc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1ccc(c2)C
• InChI: InChI=1S/C11H10O3/c1-7-2-3-9-8(5-11(12)13)6-14-10(9)4-7/h2-4,6H,5H2,1H3,(H,12,13)
• InChIKey: ZGVSMROZRSOMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methyl-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (6-methyl-1-benzofuran-3-yl)acetic acid
• Synonyms: (6-Methyl-benzofuran-3-yl)-acetic acid; (6-methyl-1-benzofuran-3-yl)acetic acid

Database IDs

• CAS Number: 142917-39-3
• MDL Number: MFCD01850741
• PubChem SID: 160993433
• PubChem CID: 877801

CALCULATED PROPERTIES

• Acid pKa: 4.7167196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4348193
• LogD (pH = 7.4): -0.34278497
• Log P: 2.2835388
• Molar Refractivity: 51.2479 cm^3
• Polarizability: 20.653461 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.473

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%