potassium trifluoro(3-methoxyphenyl)boranuide

• ChemBase ID: 94002
• Molecular Formular: C7H7BF3KO
• Molecular Mass: 214.0343896
• Monoisotopic Mass: 214.01791158
• SMILES: [B-](c1cc(ccc1)OC)(F)(F)F.[K+]
• Canonical SMILES: COc1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3O.K/c1-12-7-4-2-3-6(5-7)8(9,10)11;/h2-5H,1H3;/q-1;+1
• InChIKey: GKDCWEPJOSDGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(3-methoxyphenyl)boranuide
• IUPAC Traditional name: potassium trifluoro(3-methoxyphenyl)boranuide; potassium ion trifluoro(3-methoxyphenyl)boranuide
• Synonyms: Potassium 3-methoxyphenyltrifluoroborate; Potassium trifluoro(3-methoxyphenyl)borate; Potassium (3-methoxypheny)trifluoroborate

Database IDs

• CAS Number: 438553-44-7
• MDL Number: MFCD04039954
• PubChem SID: 162080657
• PubChem CID: 23697282

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.877
• LogD (pH = 7.4): 1.877
• Log P: 1.877
• Molar Refractivity: 36.4414 cm^3
• Polarizability: 14.450308 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-183 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95+%
• Linear Formula: H3COC6H4BF3 ·K

DETAILS

Sigma Aldrich - 738425

Packaging
1, 5 g in glass bottle