potassium [3-(azidomethyl)phenyl]trifluoroboranuide

• ChemBase ID: 300165
• Molecular Formular: C7H6BF3KN3
• Molecular Mass: 239.0471496
• Monoisotopic Mass: 239.02439395
• SMILES: [B-](c1cccc(c1)CN=[N+]=[N-])(F)(F)F.[K+]
• Canonical SMILES: [N-]=[N+]=NCc1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H6BF3N3.K/c9-8(10,11)7-3-1-2-6(4-7)5-13-14-12;/h1-4H,5H2;/q-1;+1
• InChIKey: DXQYILZNQINGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [3-(azidomethyl)phenyl]trifluoroboranuide
• IUPAC Traditional name: potassium [3-(azidomethyl)phenyl]trifluoroboranuide
• Synonyms: Potassium 3-(azidomethyl)phenyltrifluoroborate

Database IDs

• CAS Number: 898544-49-5
• MDL Number: MFCD22124733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0163
• LogD (pH = 7.4): 2.0163
• Log P: 2.0764
• Molar Refractivity: 43.0866 cm^3
• Polarizability: 16.098186 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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-P501

Product Information

• Purity: 95%