7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

• ChemBase ID: 251988
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c12c(cc(C(=O)O)cc2OC)CC(O1)C
• Canonical SMILES: COc1cc(cc2c1OC(C2)C)C(=O)O
• InChI: InChI=1S/C11H12O4/c1-6-3-7-4-8(11(12)13)5-9(14-2)10(7)15-6/h4-6H,3H2,1-2H3,(H,12,13)
• InChIKey: FNGZHLBOFSICNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
• IUPAC Traditional name: 7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
• Synonyms: 7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

Database IDs

• MDL Number: MFCD07847850
• PubChem SID: 164307898
• PubChem CID: 16227066

CALCULATED PROPERTIES

• Acid pKa: 4.12509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38212952
• LogD (pH = 7.4): -1.3110498
• Log P: 1.7719498
• Molar Refractivity: 53.969 cm^3
• Polarizability: 20.6125 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.669

Product Information

• Purity: 95%