potassium [2-(benzyloxy)phenyl]trifluoroboranuide

• ChemBase ID: 94378
• Molecular Formular: C13H11BF3KO
• Molecular Mass: 290.1303496
• Monoisotopic Mass: 290.04921171
• SMILES: [K+].[B-](c1ccccc1OCc1ccccc1)(F)(F)F
• Canonical SMILES: F[B-](c1ccccc1OCc1ccccc1)(F)F.[K+]
• InChI: InChI=1S/C13H11BF3O.K/c15-14(16,17)12-8-4-5-9-13(12)18-10-11-6-2-1-3-7-11;/h1-9H,10H2;/q-1;+1
• InChIKey: DWILRRAFYGUCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [2-(benzyloxy)phenyl]trifluoroboranuide
• IUPAC Traditional name: potassium ion [2-(benzyloxy)phenyl]trifluoroboranuide; potassium [2-(benzyloxy)phenyl]trifluoroboranuide
• Synonyms: Potassium (2-benzyloxyphenyl)trifluoroborate 95%; Potassium 2-benzyloxyphenyltrifluoroborate; 2-苄氧基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-44-8
• MDL Number: MFCD04115742
• PubChem SID: 162081032
• PubChem CID: 44717223

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6536
• LogD (pH = 7.4): 3.6536
• Log P: 3.6536
• Molar Refractivity: 61.054 cm^3
• Polarizability: 23.88173 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-204°C; 200-204°C

Safety Information

• Storage Warning: Irritant
• 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%