potassium [4-(dimethylamino)phenyl]trifluoroboranuide

• ChemBase ID: 143544
• Molecular Formular: C8H10BF3KN
• Molecular Mass: 227.0762096
• Monoisotopic Mass: 227.04954607
• SMILES: [B-](c1ccc(cc1)N(C)C)(F)(F)F.[K+]
• Canonical SMILES: CN(c1ccc(cc1)[B-](F)(F)F)C.[K+]
• InChI: InChI=1S/C8H10BF3N.K/c1-13(2)8-5-3-7(4-6-8)9(10,11)12;/h3-6H,1-2H3;/q-1;+1
• InChIKey: RFFDTHVZSLGINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [4-(dimethylamino)phenyl]trifluoroboranuide
• IUPAC Traditional name: potassium [4-(dimethylamino)phenyl]trifluoroboranuide
• Synonyms: Potassium [4-(dimethylamino)phenyl]trifluoroborate; Potassium 4-(N,N-dimethylamino)phenyltrifluoroborate; 4-(N,N-二甲基氨基)苯基三氟硼酸钾

Database IDs

• CAS Number: 1187951-61-6
• MDL Number: MFCD09993289
• PubChem SID: 162237762
• PubChem CID: 49761751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8939593
• LogD (pH = 7.4): 2.3824291
• Log P: 2.3941
• Molar Refractivity: 44.4068 cm^3
• Polarizability: 16.671476 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C8H10BF3KN

DETAILS

Sigma Aldrich - 723975

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Suzuki-Miyuara cross-coupling reactions1