3,6-dimethyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 19041
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)O
• InChI: InChI=1S/C11H10O3/c1-6-3-4-8-7(2)10(11(12)13)14-9(8)5-6/h3-5H,1-2H3,(H,12,13)
• InChIKey: IXBLVHFNRPEBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3,6-dimethyl-1-benzofuran-2-carboxylic acid
• Synonyms: 3,6-Dimethyl-1-benzofuran-2-carboxylic acid; 3,6-dimethyl-1-benzofuran-2-carboxylic acid; 3,6-Dimethyl-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 16820-37-4
• MDL Number: MFCD04441560
• PubChem SID: 160982348
• PubChem CID: 4157537

CALCULATED PROPERTIES

• Acid pKa: 2.9409654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22072935
• LogD (pH = 7.4): -0.7443976
• Log P: 2.7367961
• Molar Refractivity: 52.1152 cm^3
• Polarizability: 20.564398 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H10O3

DETAILS

Sigma Aldrich - CBR00569

Other Notes
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Legal Information
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