potassium (4-chlorophenyl)trifluoroboranuide

• ChemBase ID: 95114
• Molecular Formular: C6H4BClF3K
• Molecular Mass: 218.4534696
• Monoisotopic Mass: 217.96837455
• SMILES: [B-](c1ccc(cc1)Cl)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)Cl)(F)F.[K+]
• InChI: InChI=1S/C6H4BClF3.K/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H;/q-1;+1
• InChIKey: GXBSKMLVYJPMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (4-chlorophenyl)trifluoroboranuide
• IUPAC Traditional name: potassium ion (4-chlorophenyl)trifluoroboranuide; potassium (4-chlorophenyl)trifluoroboranuide
• Synonyms: Potassium (4-chlorophenyl)trifluoroborate; Potassium 4-chlorophenyltrifluoroborate; 4-氯苯基三氟硼酸钾

Database IDs

• CAS Number: 661465-44-7
• MDL Number: MFCD04115770
• PubChem SID: 24884261; 162081764
• PubChem CID: 23682053

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6477
• LogD (pH = 7.4): 2.6477
• Log P: 2.6477
• Molar Refractivity: 34.783 cm^3
• Polarizability: 13.86759 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 293-295°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C6H4BClF3K

DETAILS

Sigma Aldrich - 657077

Packaging
1, 5 g in poly bottle
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates