7-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid

• ChemBase ID: 268713
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1(c(c2OC(Cc2cc1)(C)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1O)OC(C2)(C)C
• InChI: InChI=1S/C11H12O4/c1-11(2)5-6-3-4-7(10(13)14)8(12)9(6)15-11/h3-4,12H,5H2,1-2H3,(H,13,14)
• InChIKey: MJCBKUXTTVIVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid
• IUPAC Traditional name: 7-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
• Synonyms: 7-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid

Database IDs

• MDL Number: MFCD11203619
• PubChem SID: 164324623
• PubChem CID: 29078107

CALCULATED PROPERTIES

• Acid pKa: 2.7058105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16491736
• LogD (pH = 7.4): -0.944099
• Log P: 2.5566323
• Molar Refractivity: 54.1249 cm^3
• Polarizability: 20.546387 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.408

Product Information

• Purity: 95%