1-methyl-3-octyl-1H-imidazol-3-ium trifluoroborane fluoride

• ChemBase ID: 296407
• Molecular Formular: C12H23BF4N2
• Molecular Mass: 282.1290328
• Monoisotopic Mass: 282.18904203
• SMILES: B(F)(F)F.CCCCCCCC[n+]1ccn(c1)C.[F-]
• Canonical SMILES: FB(F)F.CCCCCCCC[n+]1ccn(c1)C.[F-]
• InChI: InChI=1S/C12H23N2.BF3.FH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2-1(3)4;/h10-12H,3-9H2,1-2H3;;1H/q+1;;/p-1
• InChIKey: WGHMGICKLQSEIA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-octyl-1H-imidazol-3-ium trifluoroborane fluoride
• IUPAC Traditional name: 1-octyl-3-methylimidazolium boron trifluoride fluoride
• Synonyms: OMIMBF4; 1-Methyl-3-n-octylimidazolium tetrafluoroborate; 1-甲基-3-正辛基咪唑四氟硼酸盐

Database IDs

• CAS Number: 244193-52-0
• MDL Number: MFCD03095434
• PubChem SID: 180681938
• PubChem CID: 73995094

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.36770278
• LogD (pH = 7.4): -0.36770278
• Log P: -0.36770278
• Molar Refractivity: 61.1303 cm^3
• Polarizability: 23.823328 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.120

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%