potassium [2-(ethoxycarbonyl)phenyl]trifluoroboranuide

• ChemBase ID: 94416
• Molecular Formular: C9H9BF3KO2
• Molecular Mass: 256.0710696
• Monoisotopic Mass: 256.02847627
• SMILES: [K+].[B-](c1ccccc1C(=O)OCC)(F)(F)F
• Canonical SMILES: CCOC(=O)c1ccccc1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C9H9BF3O2.K/c1-2-15-9(14)7-5-3-4-6-8(7)10(11,12)13;/h3-6H,2H2,1H3;/q-1;+1
• InChIKey: QLOAFTFAMADHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [2-(ethoxycarbonyl)phenyl]trifluoroboranuide
• IUPAC Traditional name: potassium ion [2-(ethoxycarbonyl)phenyl]trifluoroboranuide; potassium [2-(ethoxycarbonyl)phenyl]trifluoroboranuide
• Synonyms: Potassium (2-ethoxycarbonylphenyl)trifluoroborate 96%; Potassium 2-ethoxycarbonylphenyltrifluoroborate; 2-乙氧基羰基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-73-3
• MDL Number: MFCD04115768
• PubChem SID: 162081070
• PubChem CID: 44717237

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6198
• LogD (pH = 7.4): 2.6198
• Log P: 2.6198
• Molar Refractivity: 46.7521 cm^3
• Polarizability: 18.228222 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-259°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%