potassium (3-chlorophenyl)trifluoroboranuide

• ChemBase ID: 93987
• Molecular Formular: C6H4BClF3K
• Molecular Mass: 218.4534696
• Monoisotopic Mass: 217.96837455
• SMILES: [B-](c1cc(ccc1)Cl)(F)(F)F.[K+]
• Canonical SMILES: Clc1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C6H4BClF3.K/c8-6-3-1-2-5(4-6)7(9,10)11;/h1-4H;/q-1;+1
• InChIKey: LRJCVRYGKNDLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (3-chlorophenyl)trifluoroboranuide
• IUPAC Traditional name: potassium (3-chlorophenyl)trifluoroboranuide; potassium ion (3-chlorophenyl)trifluoroboranuide
• Synonyms: Potassium 3-chlorophenyltrifluoroborate; Potassium (3-chlorophenyl)trifluoroborate; 3-氯苯基三氟硼酸钾

Database IDs

• CAS Number: 411206-75-2
• MDL Number: MFCD04115754
• PubChem SID: 162080642
• PubChem CID: 23677818

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6477
• LogD (pH = 7.4): 2.6477
• Log P: 2.6477
• Molar Refractivity: 34.783 cm^3
• Polarizability: 13.872054 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80°C; 76-80°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%