2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylic acid

• ChemBase ID: 250849
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c12OC(C(c2cccc1C(=O)O)C)C
• Canonical SMILES: CC1C(C)Oc2c1cccc2C(=O)O
• InChI: InChI=1S/C11H12O3/c1-6-7(2)14-10-8(6)4-3-5-9(10)11(12)13/h3-7H,1-2H3,(H,12,13)
• InChIKey: NDHRSRDLHFRGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03426823
• PubChem SID: 164306759
• PubChem CID: 4397197

CALCULATED PROPERTIES

• Acid pKa: 3.6982975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4941421
• LogD (pH = 7.4): -1.0115647
• Log P: 2.2945938
• Molar Refractivity: 51.9774 cm^3
• Polarizability: 19.901377 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 3.197

Product Information

• Purity: 95%