3,7-dimethyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 17547
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c12c(c(c(o1)C(=O)O)C)cccc2C
• Canonical SMILES: OC(=O)c1oc2c(c1C)cccc2C
• InChI: InChI=1S/C11H10O3/c1-6-4-3-5-8-7(2)10(11(12)13)14-9(6)8/h3-5H,1-2H3,(H,12,13)
• InChIKey: KUEJSYJMMRPGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3,7-dimethyl-1-benzofuran-2-carboxylic acid
• Synonyms: 3,7-Dimethyl-benzofuran-2-carboxylic acid; 3,7-dimethyl-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 16817-24-6
• MDL Number: MFCD07186500
• PubChem SID: 160980854
• PubChem CID: 3163284

CALCULATED PROPERTIES

• Acid pKa: 2.959585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23753062
• LogD (pH = 7.4): -0.7424009
• Log P: 2.7367961
• Molar Refractivity: 52.1152 cm^3
• Polarizability: 20.56662 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.953
• Hydrophobicity(logP): 3.143

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%