[2-(naphthalen-2-yl)phenyl]boronic acid

• ChemBase ID: 298159
• Molecular Formular: C16H13BO2
• Molecular Mass: 248.08422
• Monoisotopic Mass: 248.10086006
• SMILES: B(c1ccccc1c1ccc2ccccc2c1)(O)O
• Canonical SMILES: OB(c1ccccc1c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C16H13BO2/c18-17(19)16-8-4-3-7-15(16)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,18-19H
• InChIKey: UKGHMNPNPCSUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(naphthalen-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 2-(naphthalen-2-yl)phenylboronic acid
• Synonyms: 2-(2-Naphthyl)phenylboronic acid; 2-(2-Naphthyl)benzeneboronic acid; 2-(2-萘基)苯硼酸

Database IDs

• MDL Number: MFCD16293737
• PubChem SID: 180683690
• PubChem CID: 45382252

CALCULATED PROPERTIES

• Acid pKa: 8.622817
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3260746
• LogD (pH = 7.4): 4.301282
• Log P: 4.3264
• Molar Refractivity: 72.1899 cm^3
• Polarizability: 32.21865 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%