[4-(3-oxocyclobutyl)phenyl]boronic acid

• ChemBase ID: 91455
• Molecular Formular: C10H11BO3
• Molecular Mass: 190.00354
• Monoisotopic Mass: 190.08012461
• SMILES: B(c1ccc(cc1)C1CC(=O)C1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C1CC(=O)C1)O
• InChI: InChI=1S/C10H11BO3/c12-10-5-8(6-10)7-1-3-9(4-2-7)11(13)14/h1-4,8,13-14H,5-6H2
• InChIKey: BYPKMPFUDVBYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-oxocyclobutyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(3-oxocyclobutyl)phenylboronic acid
• Synonyms: 3-(4-Boronophenyl)cyclobutanone

Database IDs

• CAS Number: 254893-03-3
• MDL Number: MFCD03452752
• PubChem SID: 162078154
• PubChem CID: 4197355

CALCULATED PROPERTIES

• Acid pKa: 8.7516985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8760581
• LogD (pH = 7.4): 1.8574951
• Log P: 1.8763
• Molar Refractivity: 48.2345 cm^3
• Polarizability: 20.240692 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%