5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxylic acid

• ChemBase ID: 283026
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O1c2c(CC1C(=O)O)cc(c(c2)C)C
• Canonical SMILES: OC(=O)C1Oc2c(C1)cc(c(c2)C)C
• InChI: InChI=1S/C11H12O3/c1-6-3-8-5-10(11(12)13)14-9(8)4-7(6)2/h3-4,10H,5H2,1-2H3,(H,12,13)
• InChIKey: YESMPMVPGOSLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
• Synonyms: 5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD20501943
• PubChem SID: 180668557
• PubChem CID: 54595584

CALCULATED PROPERTIES

• Acid pKa: 3.8228388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8921052
• LogD (pH = 7.4): -0.6794996
• Log P: 2.5722454
• Molar Refractivity: 51.7431 cm^3
• Polarizability: 19.85154 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%