[4-(carbonochloridoyl)phenyl]boronic acid

• ChemBase ID: 797440
• Molecular Formular: C7H6BClO3
• Molecular Mass: 184.38474
• Monoisotopic Mass: 184.00985213
• SMILES: B(O)(O)c1ccc(cc1)C(=O)Cl
• Canonical SMILES: OB(c1ccc(cc1)C(=O)Cl)O
• InChI: InChI=1S/C7H6BClO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H
• InChIKey: ARKQVAQLGLIPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(carbonochloridoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(carbonochloridoyl)phenylboronic acid
• Synonyms: 4-Chlorocarbonylphenylboronic acid

Database IDs

• CAS Number: 332154-57-1

CALCULATED PROPERTIES

• Acid pKa: 8.521086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6297888
• LogD (pH = 7.4): 1.5986866
• Log P: 1.6302
• Molar Refractivity: 41.7182 cm^3
• Polarizability: 17.332123 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%