potassium trifluoro[2-(trifluoromethyl)phenyl]boranuide

• ChemBase ID: 142879
• Molecular Formular: C7H4BF6K
• Molecular Mass: 252.0063792
• Monoisotopic Mass: 251.99473153
• SMILES: [B-](c1ccccc1C(F)(F)F)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccccc1C(F)(F)F)(F)F.[K+]
• InChI: InChI=1S/C7H4BF6.K/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14;/h1-4H;/q-1;+1
• InChIKey: XNUIEDDINMFMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[2-(trifluoromethyl)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[2-(trifluoromethyl)phenyl]boranuide
• Synonyms: Potassium 2-(trifluoromethyl)phenyltrifluoroborate; 2-(三氟甲基)苯基三氟硼酸钾

Database IDs

• MDL Number: MFCD15144778
• PubChem SID: 162237105
• PubChem CID: 63676587

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0125
• LogD (pH = 7.4): 3.0125
• Log P: 3.0125
• Molar Refractivity: 35.9519 cm^3
• Polarizability: 13.537345 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-180 °C

Safety Information

• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: F3CC6H4BF3K

DETAILS

Sigma Aldrich - 707805

Packaging
1, 5 g in glass bottle