potassium trifluoro(isoquinolin-4-yl)boranuide

• ChemBase ID: 101654
• Molecular Formular: C9H6BF3KN
• Molecular Mass: 235.0551496
• Monoisotopic Mass: 235.01824594
• SMILES: c1([B-](F)(F)F)c2c(cnc1)cccc2.[K+]
• Canonical SMILES: F[B-](c1cncc2c1cccc2)(F)F.[K+]
• InChI: InChI=1S/C9H6BF3N.K/c11-10(12,13)9-6-14-5-7-3-1-2-4-8(7)9;/h1-6H;/q-1;+1
• InChIKey: QEIOJGBGINOBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(isoquinolin-4-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(isoquinolin-4-yl)boranuide
• Synonyms: Potassium Isoquinoline-4-trifluoroborate

Database IDs

• CAS Number: 1111733-07-3
• MDL Number: MFCD08458186
• PubChem SID: 162088233
• PubChem CID: 23696963

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7370778
• LogD (pH = 7.4): 1.8188281
• Log P: 1.82
• Molar Refractivity: 44.2715 cm^3
• Polarizability: 18.35685 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%