potassium trifluoro({4-[(oxolan-2-ylmethyl)carbamoyl]phenyl})boranuide

• ChemBase ID: 297912
• Molecular Formular: C12H14BF3KNO2
• Molecular Mass: 311.1495696
• Monoisotopic Mass: 311.07067543
• SMILES: [B-](c1ccc(cc1)C(=O)NCC1CCCO1)(F)(F)F.[K+]
• Canonical SMILES: O=C(c1ccc(cc1)[B-](F)(F)F)NCC1CCCO1.[K+]
• InChI: InChI=1S/C12H14BF3NO2.K/c14-13(15,16)10-5-3-9(4-6-10)12(18)17-8-11-2-1-7-19-11;/h3-6,11H,1-2,7-8H2,(H,17,18);/q-1;+1
• InChIKey: MASXSLMMFGGBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro({4-[(oxolan-2-ylmethyl)carbamoyl]phenyl})boranuide
• IUPAC Traditional name: potassium trifluoro({4-[(oxolan-2-ylmethyl)carbamoyl]phenyl})boranuide
• Synonyms: Potassium 4-(tetrahydrofurfurylaminocarbonyl)phenyltrifluoroborate; 4-(四氢糠基氨羰基)苯基三氟硼酸钾

Database IDs

• MDL Number: MFCD16294309
• PubChem SID: 180683443
• PubChem CID: 73995273

CALCULATED PROPERTIES

• Acid pKa: 15.424654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2586997
• LogD (pH = 7.4): 1.2587
• Log P: 1.2587
• Molar Refractivity: 62.208 cm^3
• Polarizability: 23.951841 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• 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: P280G-P305+P351+P338

Product Information

• Purity: 95%