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

• ChemBase ID: 30124
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)O
• InChI: InChI=1S/C11H10O4/c1-6-8-4-3-7(14-2)5-9(8)15-10(6)11(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: CQZZSFNTQLCLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 6-Methoxy-3-methyl-benzofuran-2-carboxylic acid; 6-Methoxy-3-methyl-1-benzofuran-2-carboxylic acid; 6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 10410-29-4
• MDL Number: MFCD00514053
• PubChem SID: 160993431
• PubChem CID: 609890

CALCULATED PROPERTIES

• Acid pKa: 2.942499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44898212
• LogD (pH = 7.4): -1.4153287
• Log P: 2.0657034
• Molar Refractivity: 53.5372 cm^3
• Polarizability: 21.328964 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.65

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C11H10O4

DETAILS

Sigma Aldrich - CBR00327

Other Notes
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