1-benzyl-3-methyl-1H-imidazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 94527
• Molecular Formular: C11H13BF4N2
• Molecular Mass: 260.0389328
• Monoisotopic Mass: 260.11079171
• SMILES: n1(c[n+](cc1)C)Cc1ccccc1.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.C[n+]1ccn(c1)Cc1ccccc1
• InChI: InChI=1S/C11H13N2.BF4/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;2-1(3,4)5/h2-8,10H,9H2,1H3;/q+1;-1
• InChIKey: QULDEUUWXMCUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl-1H-imidazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 3-benzyl-1-methylimidazol-1-ium tetrafluoroborate
• Synonyms: 1-Benzyl-3-methyl-1H-imidazol-3-ium tetrafluoroborate 97%; 1-Methyl-3-benzylimidazolium tetrafluoroborate; 1-Benzyl-3-methylimidazolium tetrafluoroborate; 1-甲基-3-苄基咪唑四氟硼酸盐; 1-苄基-3-甲基咪唑四氟硼酸盐

Database IDs

• CAS Number: 500996-04-3
• MDL Number: MFCD07784449
• PubChem SID: 24865511; 162081181
• PubChem CID: 12138923

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.7454033
• LogD (pH = 7.4): -1.7454033
• Log P: -1.7454033
• Molar Refractivity: 53.4653 cm^3
• Polarizability: 20.52997 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC)
• Impurities: ≤0.2% water
• Empirical Formula (Hill Notation): C11H13BF4N2

DETAILS

Sigma Aldrich - 40819

Packaging
5, 50 g in glass bottle