potassium trifluoro(3-nitrophenyl)boranuide

• ChemBase ID: 94001
• Molecular Formular: C6H4BF3KNO2
• Molecular Mass: 229.0059696
• Monoisotopic Mass: 228.99242511
• SMILES: [B-](c1cc(ccc1)[N+](=O)[O-])(F)(F)F.[K+]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C6H4BF3NO2.K/c8-7(9,10)5-2-1-3-6(4-5)11(12)13;/h1-4H;/q-1;+1
• InChIKey: ZKZMSCLFLMORNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(3-nitrophenyl)boranuide
• IUPAC Traditional name: potassium ion trifluoro(3-nitrophenyl)boranuide; potassium trifluoro(3-nitrophenyl)boranuide
• Synonyms: Potassium (3-nitrophenyl)trifluoroborate; Potassium 3-nitrophenyltrifluoroborate; (3-硝基苯基)三氟硼酸钾; 3-硝基苯基三氟硼酸钾

Database IDs

• CAS Number: 192863-40-4
• MDL Number: MFCD03701627
• PubChem SID: 162080656; 24874751
• PubChem CID: 2782884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0833
• LogD (pH = 7.4): 2.0833
• Log P: 2.0833
• Molar Refractivity: 36.2987 cm^3
• Polarizability: 14.021463 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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%
• Linear Formula: NO2C6H4BF3K

DETAILS

Sigma Aldrich - 571598

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