potassium (4-carbamoylphenyl)trifluoroboranuide

• ChemBase ID: 94370
• Molecular Formular: C7H6BF3KNO
• Molecular Mass: 227.0331496
• Monoisotopic Mass: 227.01316056
• SMILES: [B-](c1ccc(cc1)C(=O)N)(F)(F)F.[K+]
• Canonical SMILES: NC(=O)c1ccc(cc1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H6BF3NO.K/c9-8(10,11)6-3-1-5(2-4-6)7(12)13;/h1-4H,(H2,12,13);/q-1;+1
• InChIKey: BMTORUMAAKNFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (4-carbamoylphenyl)trifluoroboranuide
• IUPAC Traditional name: potassium ion (4-carbamoylphenyl)trifluoroboranuide; potassium (4-carbamoylphenyl)trifluoroboranuide
• Synonyms: Potassium (4-aminocarbonylphenyl)trifluoroborate 96%; Potassium 4-aminocarbonylphenyltrifluoroborate; Potassium 4-carbamoylphenyltrifluoroborate; 4-氨甲酰基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-63-1
• MDL Number: MFCD04115758
• PubChem SID: 162081024
• PubChem CID: 44717215

CALCULATED PROPERTIES

• Acid pKa: 15.015785
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.78079903
• LogD (pH = 7.4): 0.7808
• Log P: 0.7808
• Molar Refractivity: 39.0566 cm^3
• Polarizability: 14.857971 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°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%