3,4,7-trimethyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 263310
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(c(c2c(o1)c(ccc2C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C12H12O3/c1-6-4-5-7(2)10-9(6)8(3)11(15-10)12(13)14/h4-5H,1-3H3,(H,13,14)
• InChIKey: RCCSQBNWYYICDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3,4,7-trimethyl-1-benzofuran-2-carboxylic acid
• Synonyms: 3,4,7-trimethyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD11104766
• PubChem SID: 164319220
• PubChem CID: 37859175

CALCULATED PROPERTIES

• Acid pKa: 2.9772763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76697594
• LogD (pH = 7.4): -0.2270104
• Log P: 3.2502174
• Molar Refractivity: 57.1564 cm^3
• Polarizability: 22.329622 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.642

Product Information

• Purity: 95%