potassium trifluoro(4-methoxy-2-methylphenyl)boranuide

• ChemBase ID: 94390
• Molecular Formular: C8H9BF3KO
• Molecular Mass: 228.0609696
• Monoisotopic Mass: 228.03356165
• SMILES: [K+].[B-](c1c(cc(cc1)OC)C)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)C)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C8H9BF3O.K/c1-6-5-7(13-2)3-4-8(6)9(10,11)12;/h3-5H,1-2H3;/q-1;+1
• InChIKey: LUGXEKTTXCIUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(4-methoxy-2-methylphenyl)boranuide
• IUPAC Traditional name: potassium ion trifluoro(4-methoxy-2-methylphenyl)boranuide
• Synonyms: Potassium (4-methoxy-2-methylphenyl)trifluoroborate 96%

Database IDs

• CAS Number: 850623-69-7
• MDL Number: MFCD04115764
• PubChem SID: 162081044
• PubChem CID: 44717233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3442
• LogD (pH = 7.4): 2.3442
• Log P: 2.3442
• Molar Refractivity: 41.4826 cm^3
• Polarizability: 16.182526 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold