(3-acetylphenyl)boronic acid

• ChemBase ID: 8348
• Molecular Formular: C8H9BO3
• Molecular Mass: 163.96626
• Monoisotopic Mass: 164.06447455
• SMILES: c1c(cc(cc1)C(=O)C)B(O)O
• Canonical SMILES: OB(c1cccc(c1)C(=O)C)O
• InChI: InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3
• InChIKey: SJGGDZCTGBKBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-acetylphenyl)boronic acid
• IUPAC Traditional name: 3-acetylphenylboronic acid
• Synonyms: 3-Acetylphenylboronic acid; 3-Acetylphenylboronic acid; 3'-Boronoacetophenone; 3-Acetylbenzeneboronic acid; 3-Acetylphenylboronic acid; 3-Acetylbenzeneboronic acid; 1-[3-(dihydroxyboranyl)phenyl]ethan-1-one; 3-乙酰苯基硼酸; 3-乙酰基苯硼酸

Database IDs

• CAS Number: 204841-19-0
• EC Number: 000-000-0
• MDL Number: MFCD01074678
• Beilstein Number: 8255673
• PubChem SID: 160971655; 24870685
• PubChem CID: 2734310

CALCULATED PROPERTIES

• Acid pKa: 8.629732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94797975
• LogD (pH = 7.4): 0.9235682
• Log P: 0.9483
• Molar Refractivity: 41.0063 cm^3
• Polarizability: 17.26852 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206°C; 204-208 °C(lit.); ca 200-205°C
• Hydrophobicity(logP): 1.034

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Impurities: <10% 3-acetylphenylboronic anhydride
• Linear Formula: CH3COC6H4B(OH)2

DETAILS

Sigma Aldrich - 470813

Packaging
5, 25 g in glass bottle