5-methoxy-3-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 17549
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c12c(oc(c1C)C(=O)O)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C11H10O4/c1-6-8-5-7(14-2)3-4-9(8)15-10(6)11(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: BKOHXOOAJNTFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-methoxy-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Methoxy-3-methyl-benzofuran-2-carboxylic acid; 5-methoxy-3-methylbenzofuran-2-carboxylic acid

Database IDs

• CAS Number: 81718-77-6
• MDL Number: MFCD03964697
• PubChem SID: 160980856
• PubChem CID: 2384598

CALCULATED PROPERTIES

• Acid pKa: 2.9407377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45056823
• LogD (pH = 7.4): -1.4155142
• Log P: 2.0657034
• Molar Refractivity: 53.5372 cm^3
• Polarizability: 21.329817 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.728

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%