potassium trifluoro[4-(methoxycarbonyl)phenyl]boranuide

• ChemBase ID: 93999
• Molecular Formular: C8H7BF3KO2
• Molecular Mass: 242.0444896
• Monoisotopic Mass: 242.0128262
• SMILES: [B-](c1ccc(cc1)C(=O)OC)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)C(=O)OC)(F)F.[K+]
• InChI: InChI=1S/C8H7BF3O2.K/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12;/h2-5H,1H3;/q-1;+1
• InChIKey: IQYSKWRPRJKKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[4-(methoxycarbonyl)phenyl]boranuide
• IUPAC Traditional name: potassium ion trifluoro[4-(methoxycarbonyl)phenyl]boranuide; potassium trifluoro[4-(methoxycarbonyl)phenyl]boranuide
• Synonyms: Potassium (4-methoxycarbonylphenyl)trifluoroborate; Potassium 4-(methoxycarbonyl)phenyltrifluoroborate; 4-(甲氧基羰基)苯三氟硼酸钾

Database IDs

• CAS Number: 705254-34-8
• MDL Number: MFCD04115741
• PubChem SID: 162080654
• PubChem CID: 23716869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2773
• LogD (pH = 7.4): 2.2773
• Log P: 2.2773
• Molar Refractivity: 42.0035 cm^3
• Polarizability: 16.427963 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%