2-chloro-1,3-dimethyl-1H-imidazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 298632
• Molecular Formular: C5H8BClF4N2
• Molecular Mass: 218.3880328
• Monoisotopic Mass: 218.04051923
• SMILES: F[B-](F)(F)F.Clc1[n+](ccn1C)C
• Canonical SMILES: F[B-](F)(F)F.Cn1cc[n+](c1Cl)C
• InChI: InChI=1S/C5H8ClN2.BF4/c1-7-3-4-8(2)5(7)6;2-1(3,4)5/h3-4H,1-2H3;/q+1;-1
• InChIKey: CGOQUHFRTZEQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-dimethyl-1H-imidazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 2-chloro-1,3-dimethylimidazol-1-ium tetrafluoroborate
• Synonyms: CIB; 2-Chloro-1,3-dimethylimidazolium tetrafluoroborate; 2-氯-1,3-二甲基咪唑四氟硼酸盐

Database IDs

• CAS Number: 153433-26-2
• MDL Number: MFCD09039291
• PubChem SID: 180684163
• PubChem CID: 22175717

CALCULATED PROPERTIES

• Acid pKa: 19.387173
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.0397656
• LogD (pH = 7.4): -3.0397656
• Log P: -3.0397656
• Molar Refractivity: 44.771 cm^3
• Polarizability: 12.955489 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177°C

Safety Information

• Storage Warning: Moisture & Light Sensitive
• 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: 98+%