potassium (2-carbamoylphenyl)trifluoroboranuide

• ChemBase ID: 94388
• Molecular Formular: C7H6BF3KNO
• Molecular Mass: 227.0331496
• Monoisotopic Mass: 227.01316056
• SMILES: [K+].[B-](c1ccccc1C(=O)N)(F)(F)F
• Canonical SMILES: NC(=O)c1ccccc1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H6BF3NO.K/c9-8(10,11)6-4-2-1-3-5(6)7(12)13;/h1-4H,(H2,12,13);/q-1;+1
• InChIKey: LMAQXOAAOPKOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2-carbamoylphenyl)trifluoroboranuide
• IUPAC Traditional name: potassium (2-carbamoylphenyl)trifluoroboranuide; potassium ion (2-carbamoylphenyl)trifluoroboranuide
• Synonyms: Potassium 2-aminocarbonylphenyltrifluoroborate; Potassium 2-carbamoylphenyltrifluoroborate; Potassium (2-aminocarbonylphenyl)trifluoroborate; Potassium (2-carbamoylphenyl)trifluoroborate 96%; 2-氨甲酰基苯基三氟硼酸钾盐

Database IDs

• CAS Number: 850623-70-0
• MDL Number: MFCD04115765
• PubChem SID: 162081042
• PubChem CID: 44717231

CALCULATED PROPERTIES

• Acid pKa: 14.580707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.78079915
• LogD (pH = 7.4): 0.7808
• Log P: 0.7808
• Molar Refractivity: 39.0566 cm^3
• Polarizability: 14.859846 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

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%