potassium trifluoro(2-formylphenyl)boranuide

• ChemBase ID: 94383
• Molecular Formular: C7H5BF3KO
• Molecular Mass: 212.0185096
• Monoisotopic Mass: 212.00226152
• SMILES: [K+].[B-](c1c(cccc1)C=O)(F)(F)F
• Canonical SMILES: O=Cc1ccccc1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H5BF3O.K/c9-8(10,11)7-4-2-1-3-6(7)5-12;/h1-5H;/q-1;+1
• InChIKey: LKOXEDSLHPSNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(2-formylphenyl)boranuide
• IUPAC Traditional name: potassium trifluoro(2-formylphenyl)boranuide; potassium ion trifluoro(2-formylphenyl)boranuide
• Synonyms: Potassium 2-formylphenyltrifluoroborate; 2-Formylbenzenetrifluoroboric acid potassium salt; 2-Formylphenyltrifluoroboric acid potassium salt; Potassium (2-formylphenyl)trifluoroborate 96%; 2-甲酸苯基三氟硼酸钾

Database IDs

• CAS Number: 192863-39-1
• MDL Number: MFCD02093979
• Beilstein Number: 7783590
• PubChem SID: 162081037
• PubChem CID: 23707582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8052
• LogD (pH = 7.4): 1.8052
• Log P: 1.8052
• Molar Refractivity: 36.5622 cm^3
• Polarizability: 13.85802 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224°C; 221-226 °C

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5BF3KO

DETAILS

Sigma Aldrich - 738441

Packaging
1, 5 g in glass bottle