[10-(naphthalen-1-yl)anthracen-9-yl]boronic acid

• ChemBase ID: 298261
• Molecular Formular: C24H17BO2
• Molecular Mass: 348.20158
• Monoisotopic Mass: 348.13216018
• SMILES: B(c1c2ccccc2c(c2c1cccc2)c1cccc2c1cccc2)(O)O
• Canonical SMILES: OB(c1c2ccccc2c(c2c1cccc2)c1cccc2c1cccc2)O
• InChI: InChI=1S/C24H17BO2/c26-25(27)24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)24)18-15-7-9-16-8-1-2-10-17(16)18/h1-15,26-27H
• InChIKey: ASQXKNXJNDLXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [10-(naphthalen-1-yl)anthracen-9-yl]boronic acid
• IUPAC Traditional name: 10-(naphthalen-1-yl)anthracen-9-ylboronic acid
• Synonyms: 10-(1-Naphthyl)anthracene-9-boronic acid; 10-(1-萘基)蒽-9-硼酸

Database IDs

• CAS Number: 400607-46-7
• MDL Number: MFCD11977302
• PubChem SID: 180683792
• PubChem CID: 23088558

CALCULATED PROPERTIES

• Acid pKa: 8.471298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.330339
• LogD (pH = 7.4): 6.2956085
• Log P: 6.3308
• Molar Refractivity: 105.0903 cm^3
• Polarizability: 47.57664 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

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: 97%