potassium trifluoro[4-(pyrrolidine-1-carbonyl)phenyl]boranuide

• ChemBase ID: 297918
• Molecular Formular: C11H12BF3KNO
• Molecular Mass: 281.1235896
• Monoisotopic Mass: 281.06011075
• SMILES: [B-](c1ccc(cc1)C(=O)N1CCCC1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)C(=O)N1CCCC1)(F)F.[K+]
• InChI: InChI=1S/C11H12BF3NO.K/c13-12(14,15)10-5-3-9(4-6-10)11(17)16-7-1-2-8-16;/h3-6H,1-2,7-8H2;/q-1;+1
• InChIKey: HEBRRMDWGHQMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[4-(pyrrolidine-1-carbonyl)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[4-(pyrrolidine-1-carbonyl)phenyl]boranuide
• Synonyms: Potassium 4-(1-pyrrolidinylcarbonyl)phenyltrifluoroborate; 4-(1-吡咯烷基羰基)苯基三氟硼酸钾

Database IDs

• MDL Number: MFCD16293904
• PubChem SID: 180683449
• PubChem CID: 73995281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5993998
• LogD (pH = 7.4): 1.5994
• Log P: 1.5994
• Molar Refractivity: 56.391 cm^3
• Polarizability: 21.374468 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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: 95%