(5-acetyl-2-chlorophenyl)boronic acid

• ChemBase ID: 32888
• Molecular Formular: C8H8BClO3
• Molecular Mass: 198.41132
• Monoisotopic Mass: 198.0255022
• SMILES: c1(c(ccc(c1)C(=O)C)Cl)B(O)O
• Canonical SMILES: OB(c1cc(ccc1Cl)C(=O)C)O
• InChI: InChI=1S/C8H8BClO3/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-4,12-13H,1H3
• InChIKey: QMHQVMHOGNFKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-acetyl-2-chlorophenyl)boronic acid
• IUPAC Traditional name: 5-acetyl-2-chlorophenylboronic acid
• Synonyms: 5-Acetyl-2-chlorophenylboronic acid; 5-Acetyl-2-chlorobenzeneboronic acid

Database IDs

• CAS Number: 1022922-17-3
• MDL Number: MFCD06656264
• PubChem SID: 160996195
• PubChem CID: 2763246

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.4655999
• LogD (pH = 7.4): 1.4139229
• Log P: 1.4663
• Molar Refractivity: 45.8111 cm^3
• Polarizability: 19.186863 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.289902
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%