potassium trifluoro[4-(2-methylpropyl)phenyl]boranuide

• ChemBase ID: 94372
• Molecular Formular: C10H13BF3K
• Molecular Mass: 240.1147296
• Monoisotopic Mass: 240.06994716
• SMILES: [B-](c1ccc(cc1)CC(C)C)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)CC(C)C)(F)F.[K+]
• InChI: InChI=1S/C10H13BF3.K/c1-8(2)7-9-3-5-10(6-4-9)11(12,13)14;/h3-6,8H,7H2,1-2H3;/q-1;+1
• InChIKey: COGDRBMWAZHXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[4-(2-methylpropyl)phenyl]boranuide
• IUPAC Traditional name: potassium ion trifluoro[4-(2-methylpropyl)phenyl]boranuide; potassium trifluoro[4-(2-methylpropyl)phenyl]boranuide
• Synonyms: Potassium (4-isobutylphenyl)trifluoroborate 96%; Potassium 4-isobutylphenyltrifluoroborate; Potassium 4-tert-butylphenyltrifluoroborate; 4-异丁基苯基三氟硼酸钾; 4-叔丁基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-66-4; 423118-47-2
• MDL Number: MFCD04115761; MFCD06659940
• PubChem SID: 162081026
• PubChem CID: 44717217

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.72
• LogD (pH = 7.4): 3.72
• Log P: 3.72
• Molar Refractivity: 48.77 cm^3
• Polarizability: 19.067781 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 290-298°C; 290-298°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%