potassium trifluoro(3-fluoro-4-methoxyphenyl)boranuide

• ChemBase ID: 93982
• Molecular Formular: C7H6BF4KO
• Molecular Mass: 232.0248528
• Monoisotopic Mass: 232.00848977
• SMILES: [B-](c1cc(c(cc1)OC)F)(F)(F)F.[K+]
• Canonical SMILES: COc1ccc(cc1F)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H6BF4O.K/c1-13-7-3-2-5(4-6(7)9)8(10,11)12;/h2-4H,1H3;/q-1;+1
• InChIKey: WQHFABRJAPVXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(3-fluoro-4-methoxyphenyl)boranuide
• IUPAC Traditional name: potassium ion trifluoro(3-fluoro-4-methoxyphenyl)boranuide
• Synonyms: Potassium (3-fluoro-4-methoxyphenyl)trifluoroborate

Database IDs

• CAS Number: 850623-62-0
• MDL Number: MFCD04115757
• PubChem SID: 162080637
• PubChem CID: 23716859

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0165
• LogD (pH = 7.4): 2.0165
• Log P: 2.0165
• Molar Refractivity: 36.6578 cm^3
• Polarizability: 14.338691 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276-280°C

Safety Information

• Storage Warning: Irritant