{4-[(2-phenylacetyl)oxy]phenyl}boronic acid

• ChemBase ID: 296513
• Molecular Formular: C14H13BO4
• Molecular Mass: 256.06162
• Monoisotopic Mass: 256.0906893
• SMILES: B(c1ccc(cc1)OC(=O)Cc1ccccc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OC(=O)Cc1ccccc1)O
• InChI: InChI=1S/C14H13BO4/c16-14(10-11-4-2-1-3-5-11)19-13-8-6-12(7-9-13)15(17)18/h1-9,17-18H,10H2
• InChIKey: SRMUWYOHTKCAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-phenylacetyl)oxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2-phenylacetyl)oxy]phenylboronic acid
• Synonyms: 4-(Benzyloxycarbonyl)phenylboronic acid; Benzyl 4-boronobenzoate; 4-(Benzyloxycarbonyl)benzeneboronic acid; 4-(苄氧基羰基)苯硼酸

Database IDs

• CAS Number: 184000-11-1
• MDL Number: MFCD02179442
• PubChem SID: 180682044
• PubChem CID: 73995102

CALCULATED PROPERTIES

• Acid pKa: 8.790105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9838786
• LogD (pH = 7.4): 2.9668555
• Log P: 2.9841
• Molar Refractivity: 66.4578 cm^3
• Polarizability: 27.550095 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-192°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: 95%