potassium trifluoro[4-(phenylcarbamoyl)phenyl]boranuide

• ChemBase ID: 297761
• Molecular Formular: C13H10BF3KNO
• Molecular Mass: 303.1291096
• Monoisotopic Mass: 303.04446069
• SMILES: [B-](c1ccc(cc1)C(=O)Nc1ccccc1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)C(=O)Nc1ccccc1)(F)F.[K+]
• InChI: InChI=1S/C13H10BF3NO.K/c15-14(16,17)11-8-6-10(7-9-11)13(19)18-12-4-2-1-3-5-12;/h1-9H,(H,18,19);/q-1;+1
• InChIKey: KWNGJSAKNIGTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[4-(phenylcarbamoyl)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[4-(phenylcarbamoyl)phenyl]boranuide
• Synonyms: Potassium 4-(phenylaminocarbonyl)phenyltrifluoroborate; 4-(苯基胺基羰基)苯基三氟硼酸钾

Database IDs

• CAS Number: 912350-01-7
• MDL Number: MFCD11977719
• PubChem SID: 180683292
• PubChem CID: 23680020

CALCULATED PROPERTIES

• Acid pKa: 14.6271925
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1856
• LogD (pH = 7.4): 3.1856
• Log P: 3.1856
• Molar Refractivity: 65.5117 cm^3
• Polarizability: 24.418823 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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%