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

• ChemBase ID: 142507
• Molecular Formular: C11H12BF3KNO2
• Molecular Mass: 297.1229896
• Monoisotopic Mass: 297.05502537
• SMILES: [B-](c1ccc(cc1)C(=O)N1CCOCC1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)C(=O)N1CCOCC1)(F)F.[K+]
• InChI: InChI=1S/C11H12BF3NO2.K/c13-12(14,15)10-3-1-9(2-4-10)11(17)16-5-7-18-8-6-16;/h1-4H,5-8H2;/q-1;+1
• InChIKey: MRPGRGIUSTVBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1314957-11-3
• MDL Number: MFCD09800742
• PubChem SID: 162236736
• PubChem CID: 46738071

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: 22.144201 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-200 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C11H12BF3KNO2

DETAILS

Sigma Aldrich - 706167

Packaging
1, 5 g in glass bottle