(2,2-dimethyl-2,3-dihydro-1-benzofuran-6-yl)boronic acid

• ChemBase ID: 801426
• Molecular Formular: C10H13BO3
• Molecular Mass: 192.01942
• Monoisotopic Mass: 192.09577468
• SMILES: B(O)(O)c1ccc2CC(Oc2c1)(C)C
• Canonical SMILES: OB(c1ccc2c(c1)OC(C2)(C)C)O
• InChI: InChI=1S/C10H13BO3/c1-10(2)6-7-3-4-8(11(12)13)5-9(7)14-10/h3-5,12-13H,6H2,1-2H3
• InChIKey: DDHYGHDRSUSCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-2,3-dihydro-1-benzofuran-6-yl)boronic acid
• IUPAC Traditional name: 2,2-dimethyl-3H-1-benzofuran-6-ylboronic acid
• Synonyms: 2,2-DIMETHYL-2,3-DIHYDRO-1-BENZOFURAN-6-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.729694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8598455
• LogD (pH = 7.4): 1.8403395
• Log P: 1.8601
• Molar Refractivity: 49.4333 cm^3
• Polarizability: 20.766579 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%