potassium [4-(benzylcarbamoyl)phenyl]trifluoroboranuide

• ChemBase ID: 143262
• Molecular Formular: C14H12BF3KNO
• Molecular Mass: 317.1556896
• Monoisotopic Mass: 317.06011075
• SMILES: [B-](c1ccc(cc1)C(=O)NCc1ccccc1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)C(=O)NCc1ccccc1)(F)F.[K+]
• InChI: InChI=1S/C14H12BF3NO.K/c16-15(17,18)13-8-6-12(7-9-13)14(20)19-10-11-4-2-1-3-5-11;/h1-9H,10H2,(H,19,20);/q-1;+1
• InChIKey: RDEFKKXMPRJFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [4-(benzylcarbamoyl)phenyl]trifluoroboranuide
• IUPAC Traditional name: potassium [4-(benzylcarbamoyl)phenyl]trifluoroboranuide
• Synonyms: Potassium [4-(benzylamino-1-carbonyl)phenyl]trifluoroborate; [4-(苄基氨基-1-羰基)苯基]三氟硼酸钾

Database IDs

• MDL Number: MFCD11977718
• PubChem SID: 162237483
• PubChem CID: 71306520

CALCULATED PROPERTIES

• Acid pKa: 15.434752
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8038998
• LogD (pH = 7.4): 2.8039
• Log P: 2.8039
• Molar Refractivity: 68.5659 cm^3
• Polarizability: 26.069021 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-253 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H12BF3KNO

DETAILS

Sigma Aldrich - 721670

Packaging
1, 5 g in glass bottle