potassium [(3-cyanophenyl)methyl]trifluoroboranuide

• ChemBase ID: 246714
• Molecular Formular: C8H6BF3KN
• Molecular Mass: 223.0444496
• Monoisotopic Mass: 223.01824594
• SMILES: [B-](Cc1cc(C#N)ccc1)(F)(F)F.[K+]
• Canonical SMILES: N#Cc1cccc(c1)C[B-](F)(F)F.[K+]
• InChI: InChI=1S/C8H6BF3N.K/c10-9(11,12)5-7-2-1-3-8(4-7)6-13;/h1-4H,5H2;/q-1;+1
• InChIKey: QLNXWHQTWIIQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [(3-cyanophenyl)methyl]trifluoroboranuide
• IUPAC Traditional name: potassium [(3-cyanophenyl)methyl]trifluoroboranuide
• Synonyms: potassium [(3-cyanophenyl)methyl]trifluoroboranuide

Database IDs

• MDL Number: MFCD09993207
• PubChem SID: 164302624
• PubChem CID: 71758056

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1004
• LogD (pH = 7.4): 2.1004
• Log P: 2.1004
• Molar Refractivity: 40.2872 cm^3
• Polarizability: 15.556352 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.761

Product Information

• Purity: 95%