potassium trifluoro[3-(morpholine-4-carbonyl)phenyl]boranuide

• ChemBase ID: 297756
• Molecular Formular: C11H12BF3KNO2
• Molecular Mass: 297.1229896
• Monoisotopic Mass: 297.05502537
• SMILES: [B-](c1cccc(c1)C(=O)N1CCOCC1)(F)(F)F.[K+]
• Canonical SMILES: O=C(c1cccc(c1)[B-](F)(F)F)N1CCOCC1.[K+]
• InChI: InChI=1S/C11H12BF3NO2.K/c13-12(14,15)10-3-1-2-9(8-10)11(17)16-4-6-18-7-5-16;/h1-3,8H,4-7H2;/q-1;+1
• InChIKey: VMMCKOVDXHKYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[3-(morpholine-4-carbonyl)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[3-(morpholine-4-carbonyl)phenyl]boranuide
• Synonyms: Potassium 3-(4-morpholinylcarbonyl)phenyltrifluoroborate; 3-(4-吗啉基羰基)苯基三氟硼酸钾

Database IDs

• MDL Number: MFCD11977713
• PubChem SID: 180683287
• PubChem CID: 73995223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9311999
• LogD (pH = 7.4): 0.9312
• Log P: 0.9312
• Molar Refractivity: 57.9245 cm^3
• Polarizability: 22.144253 Å^3
• Polar Surface Area: 29.54 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