5,6-dimethyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 283964
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1(oc2c(c1)cc(c(c2)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(c1)cc(c(c2)C)C
• InChI: InChI=1S/C11H10O3/c1-6-3-8-5-10(11(12)13)14-9(8)4-7(6)2/h3-5H,1-2H3,(H,12,13)
• InChIKey: CLVJELFFCYDVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5,6-dimethyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5,6-dimethyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD20502039
• PubChem SID: 180669495
• PubChem CID: 13360317

CALCULATED PROPERTIES

• Acid pKa: 3.1038914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3697726
• LogD (pH = 7.4): -0.72408366
• Log P: 2.7367961
• Molar Refractivity: 52.1152 cm^3
• Polarizability: 20.56336 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 3.393

Product Information

• Purity: 95%