potassium trifluoro(2-nitrophenyl)boranuide

• ChemBase ID: 93984
• Molecular Formular: C6H4BF3KNO2
• Molecular Mass: 229.0059696
• Monoisotopic Mass: 228.99242511
• SMILES: [B-](c1ccccc1[N+](=O)[O-])(F)(F)F.[K+]
• Canonical SMILES: [O-][N+](=O)c1ccccc1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C6H4BF3NO2.K/c8-7(9,10)5-3-1-2-4-6(5)11(12)13;/h1-4H;/q-1;+1
• InChIKey: DZHYOFKWMHZKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(2-nitrophenyl)boranuide
• IUPAC Traditional name: potassium trifluoro(2-nitrophenyl)boranuide; potassium ion trifluoro(2-nitrophenyl)boranuide
• Synonyms: Potassium (2-nitrophenyl)trifluoroborate; Potassium (2-nitrophenyl)trifluoroborate; Potassium 2-nitrophenyltrifluoroborate; (2-硝基苯基)三氟硼酸钾; 2-硝基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-64-2
• MDL Number: MFCD04115759
• PubChem SID: 162080639
• PubChem CID: 2782854

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: 14.024839 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-220°C; 216-220°C; 265-270 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• 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

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C6H4BF3KNO2

DETAILS

Sigma Aldrich - 723592

Packaging
1 g in glass bottle
Application
Organotrifluoroborates as versatile and stable boronic acid surrogates.