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

• ChemBase ID: 101153
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c12c(C(=O)O)cccc2CC(O1)(C)C
• Canonical SMILES: OC(=O)c1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C11H12O3/c1-11(2)6-7-4-3-5-8(10(12)13)9(7)14-11/h3-5H,6H2,1-2H3,(H,12,13)
• InChIKey: AVVACPBRCFXZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42327-95-7
• MDL Number: MFCD03426826
• PubChem SID: 162087891
• PubChem CID: 2795469

CALCULATED PROPERTIES

• Acid pKa: 3.69658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40808666
• LogD (pH = 7.4): -1.0966504
• Log P: 2.2101977
• Molar Refractivity: 52.144 cm^3
• Polarizability: 19.901865 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%