(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)boronic acid

• ChemBase ID: 276104
• Molecular Formular: C10H13BO3
• Molecular Mass: 192.01942
• Monoisotopic Mass: 192.09577468
• SMILES: O1c2c(cc(B(O)O)cc2)CC1(C)C
• Canonical SMILES: OB(c1ccc2c(c1)CC(O2)(C)C)O
• InChI: InChI=1S/C10H13BO3/c1-10(2)6-7-5-8(11(12)13)3-4-9(7)14-10/h3-5,12-13H,6H2,1-2H3
• InChIKey: APZZJRJOSLSLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)boronic acid
• IUPAC Traditional name: 2,2-dimethyl-3H-1-benzofuran-5-ylboronic acid
• Synonyms: (2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)boranediol

Database IDs

• MDL Number: MFCD06801719
• PubChem SID: 164332014
• PubChem CID: 23005350

CALCULATED PROPERTIES

• Acid pKa: 8.87924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8599197
• LogD (pH = 7.4): 1.8460039
• Log P: 1.8601
• Molar Refractivity: 49.4333 cm^3
• Polarizability: 20.765966 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.687

Product Information

• Purity: 95%; 98%