[4-(naphthalen-1-yl)phenyl]boronic acid

• ChemBase ID: 69669
• Molecular Formular: C16H13BO2
• Molecular Mass: 248.08422
• Monoisotopic Mass: 248.10086006
• SMILES: c1(ccc(cc1)c1cccc2ccccc12)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)c1cccc2c1cccc2)O
• InChI: InChI=1S/C16H13BO2/c18-17(19)14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,18-19H
• InChIKey: BQHVXFQXTOIMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(naphthalen-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(naphthalen-1-yl)phenylboronic acid
• Synonyms: 1-(4-Boronophenyl)naphthalene; 4-(Naphth-1-yl)benzeneboronic acid; 4-(Naphthalen-1-yl)phenylboronic acid; 4-(1-Naphthyl)phenylboronic acid; 4-(1-Naphthyl)benzeneboronic acid; 4-(1-萘基)苯硼酸

Database IDs

• CAS Number: 870774-25-7
• MDL Number: MFCD08669639
• PubChem SID: 162035395
• PubChem CID: 44119399

CALCULATED PROPERTIES

• Acid pKa: 8.745694
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3261547
• LogD (pH = 7.4): 4.3073387
• Log P: 4.3264
• Molar Refractivity: 72.1899 cm^3
• Polarizability: 32.218784 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• 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%