potassium [3-(benzyloxy)phenyl]trifluoroboranuide

• ChemBase ID: 93990
• Molecular Formular: C13H11BF3KO
• Molecular Mass: 290.1303496
• Monoisotopic Mass: 290.04921171
• SMILES: [B-](c1cc(ccc1)OCc1ccccc1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1cccc(c1)OCc1ccccc1)(F)F.[K+]
• InChI: InChI=1S/C13H11BF3O.K/c15-14(16,17)12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11;/h1-9H,10H2;/q-1;+1
• InChIKey: CTMZXLWEJMCVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [3-(benzyloxy)phenyl]trifluoroboranuide
• IUPAC Traditional name: potassium ion [3-(benzyloxy)phenyl]trifluoroboranuide; potassium [3-(benzyloxy)phenyl]trifluoroboranuide
• Synonyms: Potassium (3-benzyloxyphenyl)trifluoroborate; Potassium 3-benzyloxyphenyltrifluoroborate; 3-苄氧基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-58-4
• MDL Number: MFCD04115751
• PubChem SID: 162080645
• PubChem CID: 23716864

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: 23.879642 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C; 118-122°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: 96%