(4-fluoronaphthalen-1-yl)boronic acid

• ChemBase ID: 93908
• Molecular Formular: C10H8BFO2
• Molecular Mass: 189.9787232
• Monoisotopic Mass: 190.06013812
• SMILES: B(c1c2ccccc2c(cc1)F)(O)O
• Canonical SMILES: OB(c1ccc(c2c1cccc2)F)O
• InChI: InChI=1S/C10H8BFO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,13-14H
• InChIKey: IDCGAEJGZLYEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoronaphthalen-1-yl)boronic acid
• IUPAC Traditional name: 4-fluoronaphthalen-1-ylboronic acid
• Synonyms: 4-Fluoronaphthalene-1-boronic acid; 4-Fluoronaphthalene-1-boronic acid; 4-氟萘-1-硼酸

Database IDs

• CAS Number: 182344-25-8
• MDL Number: MFCD04039221
• PubChem SID: 162080563
• PubChem CID: 2782675

CALCULATED PROPERTIES

• Acid pKa: 8.646187
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7811916
• LogD (pH = 7.4): 2.7576628
• Log P: 2.7815
• Molar Refractivity: 47.2701 cm^3
• Polarizability: 20.691628 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-242°C; 240-242°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• 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: 98%