potassium (3-cyanophenyl)trifluoroboranuide

• ChemBase ID: 93997
• Molecular Formular: C7H4BF3KN
• Molecular Mass: 209.0178696
• Monoisotopic Mass: 209.00259587
• SMILES: [B-](c1cc(ccc1)C#N)(F)(F)F.[K+]
• Canonical SMILES: N#Cc1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H4BF3N.K/c9-8(10,11)7-3-1-2-6(4-7)5-12;/h1-4H;/q-1;+1
• InChIKey: STQLGUGARUCKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (3-cyanophenyl)trifluoroboranuide
• IUPAC Traditional name: potassium ion (3-cyanophenyl)trifluoroboranuide; potassium (3-cyanophenyl)trifluoroboranuide
• Synonyms: Potassium (3-cyanophenyl)trifluoroborate; Potassium 3-cyanophenyltrifluoroborate; 3-氰基三氟硼酸钾

Database IDs

• CAS Number: 850623-46-0
• MDL Number: MFCD04115744
• PubChem SID: 162080652
• PubChem CID: 23716868

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9447
• LogD (pH = 7.4): 1.9447
• Log P: 1.9447
• Molar Refractivity: 35.6998 cm^3
• Polarizability: 13.757415 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-200°C; 196-200°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95%