1,3-bis(propan-2-yl)-1H-imidazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 97760
• Molecular Formular: C9H17BF4N2
• Molecular Mass: 240.0492928
• Monoisotopic Mass: 240.14209183
• SMILES: [n+]1(cn(C(C)C)cc1)C(C)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CC(n1cc[n+](c1)C(C)C)C
• InChI: InChI=1S/C9H17N2.BF4/c1-8(2)10-5-6-11(7-10)9(3)4;2-1(3,4)5/h5-9H,1-4H3;/q+1;-1
• InChIKey: PSKQPXYUPOKHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl)-1H-imidazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1,3-diisopropylimidazol-1-ium tetrafluoroborate
• Synonyms: 1,3-Bis(prop-2-yl)-1H-imidazol-3-ium tetrafluoroborate; 1,3-Bis(isopropyl)-1H-imidazol-3-ium tetrafluoroborate; 1,3-Bis(1-methylethyl)-1H-imidazolium tetrafluoroborate; 1,3-Di-isopropyl-imidazol-2-ylidinium tetrafluoroborate; N,N′-Di-isopropyl-imidazolium tetrafluoroborate; 1,3-Diisopropylimidazolium tetrafluoroborate; 1,3-diisopropylimidazolium tetrafluoroborate; 1,3-二异丙基咪唑四氟硼酸盐; 1,3-二-异丙基-咪唑-2-基四氟硼酸盐; 1,3-二(1-甲基乙基)-1H-咪唑四氟硼酸盐; N,N′-二-异丙基-咪唑四氟硼酸盐

Database IDs

• CAS Number: 286014-34-4
• MDL Number: MFCD08276804
• PubChem SID: 162084314; 24884451
• PubChem CID: 16218102

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.9231105
• LogD (pH = 7.4): -1.9231105
• Log P: -1.9231105
• Molar Refractivity: 47.1875 cm^3
• Polarizability: 18.286581 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-79 °C; 62-79°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon
• 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: 96%; 98%
• Empirical Formula (Hill Notation): C9H17N2 · BF4

DETAILS

Sigma Aldrich - 660019

Packaging
1, 5 g in glass bottle
Application
N-Heterocyclic Carbene Ligands