potassium (3-chloro-4-fluorophenyl)trifluoroboranuide

• ChemBase ID: 93989
• Molecular Formular: C6H3BClF4K
• Molecular Mass: 236.4439328
• Monoisotopic Mass: 235.95895274
• SMILES: [B-](c1cc(c(cc1)F)Cl)(F)(F)F.[K+]
• Canonical SMILES: Fc1ccc(cc1Cl)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C6H3BClF4.K/c8-5-3-4(7(10,11)12)1-2-6(5)9;/h1-3H;/q-1;+1
• InChIKey: YIBSBTTVMHWMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (3-chloro-4-fluorophenyl)trifluoroboranuide
• IUPAC Traditional name: potassium (3-chloro-4-fluorophenyl)trifluoroboranuide; potassium ion (3-chloro-4-fluorophenyl)trifluoroboranuide
• Synonyms: Potassium 3-chloro-4-fluorophenyltrifluoroborate; Potassium (3-chloro-4-fluorophenyl)trifluoroborate; 3-氯-4-氟苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-59-5
• MDL Number: MFCD04115752
• PubChem SID: 162080644
• PubChem CID: 23716863

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7872
• LogD (pH = 7.4): 2.7872
• Log P: 2.7872
• Molar Refractivity: 34.9994 cm^3
• Polarizability: 13.811242 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-244°C; 234-244°C

Safety Information

• Storage Warning: Irritant
• 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: 96%