(4-formylnaphthalen-1-yl)boronic acid

• ChemBase ID: 74772
• Molecular Formular: C11H9BO3
• Molecular Mass: 199.99836
• Monoisotopic Mass: 200.06447455
• SMILES: O=Cc1ccc(c2ccccc12)B(O)O
• Canonical SMILES: O=Cc1ccc(c2c1cccc2)B(O)O
• InChI: InChI=1S/C11H9BO3/c13-7-8-5-6-11(12(14)15)10-4-2-1-3-9(8)10/h1-7,14-15H
• InChIKey: KBHGTTWVFRLPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-formylnaphthalen-1-yl)boronic acid
• IUPAC Traditional name: 4-formylnaphthalen-1-ylboronic acid
• Synonyms: (4-Formyl-1-naphthalene)boronic acid; 4-Formylnaphthalene-1-boronic acid; 4-醛基萘-1-硼酸

Database IDs

• CAS Number: 332398-52-4
• MDL Number: MFCD01632205
• PubChem SID: 162039690
• PubChem CID: 2773424

CALCULATED PROPERTIES

• Acid pKa: 8.446557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3170118
• LogD (pH = 7.4): 2.2803314
• Log P: 2.3175
• Molar Refractivity: 53.6377 cm^3
• Polarizability: 22.958408 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230°C

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%