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

• ChemBase ID: 69670
• Molecular Formular: C16H13BO2
• Molecular Mass: 248.08422
• Monoisotopic Mass: 248.10086006
• SMILES: c1(ccc(cc1)c1cc2c(cc1)cccc2)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C16H13BO2/c18-17(19)16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-11,18-19H
• InChIKey: ICQAKBYFBIWELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(naphthalen-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(naphthalen-2-yl)phenylboronic acid
• Synonyms: 4-(2-Naphthyl)phenylboronic acid; 4-(2-Naphthyl)benzeneboronic acid; (4-(Naphthalen-2-yl)phenyl)boronic acid; 4-(Naphthalen-2-yl)phenylboronic acid; 4-(2-萘基)苯硼酸

Database IDs

• CAS Number: 918655-03-5
• MDL Number: MFCD09260454
• PubChem SID: 162035396
• PubChem CID: 45382258

CALCULATED PROPERTIES

• Acid pKa: 8.756675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.326161
• LogD (pH = 7.4): 4.3078046
• Log P: 4.3264
• Molar Refractivity: 72.1899 cm^3
• Polarizability: 32.216515 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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+%; 97%