3-(methoxymethyl)-1-benzofuran-2-carboxylic acid

• ChemBase ID: 232427
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c1(c(c2c(o1)cccc2)COC)C(=O)O
• Canonical SMILES: COCc1c(oc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H10O4/c1-14-6-8-7-4-2-3-5-9(7)15-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: JBBVMFGRVHQEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
• Synonyms: 3-Methoxymethyl-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD04613029
• PubChem SID: 164288337
• PubChem CID: 2461722

CALCULATED PROPERTIES

• Acid pKa: 3.0543084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82710487
• LogD (pH = 7.4): -1.8820493
• Log P: 1.58573
• Molar Refractivity: 53.5999 cm^3
• Polarizability: 21.418545 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%