(3-phenoxyphenyl)boronic acid

• ChemBase ID: 50515
• Molecular Formular: C12H11BO3
• Molecular Mass: 214.02494
• Monoisotopic Mass: 214.08012461
• SMILES: c1(cc(ccc1)Oc1ccccc1)B(O)O
• Canonical SMILES: OB(c1cccc(c1)Oc1ccccc1)O
• InChI: InChI=1S/C12H11BO3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9,14-15H
• InChIKey: LOPQWMNOCSRRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenoxyphenyl)boronic acid
• IUPAC Traditional name: 3-phenoxyphenylboronic acid
• Synonyms: 3-Phenoxyphenylboronic acid; 3-Boronodiphenyl ether; 3-Phenoxyphenylboronic acid; 3-Phenoxybenzeneboronic acid; 3-PHENOXYBENZENEBORONIC ACID; 3-苯氧基苯硼酸

Database IDs

• CAS Number: 221006-66-2
• MDL Number: MFCD07780272
• PubChem SID: 162055278
• PubChem CID: 10130574

CALCULATED PROPERTIES

• Acid pKa: 8.639245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0684867
• LogD (pH = 7.4): 3.0445895
• Log P: 3.0688
• Molar Refractivity: 56.8443 cm^3
• Polarizability: 23.863688 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-143°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false
• 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%; 97+%