3,4,6-trimethyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 118100
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(c(c2c(o1)cc(cc2C)C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)oc(c2C)C(=O)O
• InChI: InChI=1S/C12H12O3/c1-6-4-7(2)10-8(3)11(12(13)14)15-9(10)5-6/h4-5H,1-3H3,(H,13,14)
• InChIKey: GBARAHXMSDFENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,6-trimethyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3,4,6-trimethyl-1-benzofuran-2-carboxylic acid
• Synonyms: 3,4,6-Trimethyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD00206956
• PubChem SID: 162090023
• PubChem CID: 16434838

CALCULATED PROPERTIES

• Acid pKa: 2.9593024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75069636
• LogD (pH = 7.4): -0.2290104
• Log P: 3.2502174
• Molar Refractivity: 57.1564 cm^3
• Polarizability: 22.327553 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.325

Product Information

• Purity: 95+%