3,5,6-trimethyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 113693
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(oc2c(c1C)cc(c(c2)C)C)C(=O)O
• Canonical SMILES: Cc1cc2c(cc1C)oc(c2C)C(=O)O
• InChI: InChI=1S/C12H12O3/c1-6-4-9-8(3)11(12(13)14)15-10(9)5-7(6)2/h4-5H,1-3H3,(H,13,14)
• InChIKey: VRTTTXHRPSGHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6-trimethyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3,5,6-trimethyl-1-benzofuran-2-carboxylic acid
• Synonyms: 3,5,6-trimethylbenzofuran-2-carboxylic acid; 3,5,6-Trimethyl-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 40763-04-0
• MDL Number: MFCD03848157
• PubChem SID: 162098449
• PubChem CID: 943569

CALCULATED PROPERTIES

• Acid pKa: 2.9420133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7350944
• LogD (pH = 7.4): -0.23086587
• Log P: 3.2502174
• Molar Refractivity: 57.1564 cm^3
• Polarizability: 22.327312 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+%