[3-(acetyloxy)phenyl]boronic acid

• ChemBase ID: 296462
• Molecular Formular: C8H9BO4
• Molecular Mass: 179.96566
• Monoisotopic Mass: 180.05938917
• SMILES: B(c1cccc(c1)OC(=O)C)(O)O
• Canonical SMILES: CC(=O)Oc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H9BO4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5,11-12H,1H3
• InChIKey: DRVUMCDFAZKLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(acetyloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(acetyloxy)phenylboronic acid
• Synonyms: 3-(Methoxycarbonyl)phenylboronic acid; Methyl 3-boronobenzoate; 3-(Methoxycarbonyl)benzeneboronic acid; 3-(甲氧羰基)苯硼酸

Database IDs

• CAS Number: 99769-19-4
• MDL Number: MFCD02093046
• PubChem SID: 180681993
• PubChem CID: 23148186

CALCULATED PROPERTIES

• Acid pKa: 8.627077
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1383778
• LogD (pH = 7.4): 1.1138208
• Log P: 1.1387
• Molar Refractivity: 41.7359 cm^3
• Polarizability: 17.98467 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%