1,3-bis[(3R,5S,7s)-adamantan-1-yl]-3H-1λ5,3-imidazol-1-ylium; tetrafluoroboranuide

• ChemBase ID: 140173
• Molecular Formular: C23H33BF4N2
• Molecular Mass: 424.3261328
• Monoisotopic Mass: 424.26729235
• SMILES: [B-](F)(F)(F)F.c1n(c[n+](c1)[C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: C1[C@@H]2C[C@@H]3C[C@@H]1C[C@](C2)(C3)n1cc[n+](c1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3.F[B-](F)(F)F
• InChI: InChI=1S/C23H33N2.BF4/c1-2-25(23-12-19-6-20(13-23)8-21(7-19)14-23)15-24(1)22-9-16-3-17(10-22)5-18(4-16)11-22;2-1(3,4)5/h1-2,15-21H,3-14H2;/q+1;-1/t16-,17+,18-,19-,20+,21-,22-,23-
• InChIKey: KVWCCJYLKCSVME-SVFMDKMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(3R,5S,7s)-adamantan-1-yl]-3H-1λ^5,3-imidazol-1-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 1,3-bis[(3R,5S,7s)-adamantan-1-yl]-1λ^5,3-imidazol-1-ylium tetrafluoroborate
• Synonyms: 1,3-Bis(tricyclo[3.3.1.13,7]dec-1-yl)-1H-imidazolium tetrafluoroborate; N,N′-(Adamantyl)imidazolium tetrafluoroborate; 1,3-Bis(1-adamantyl)imidazolium tetrafluoroborate; 1,3-双(三环[3.3.1.13,7]癸-1-基)-1H-咪唑四氟硼酸盐; N,N′-(金刚烷基)咪唑四氟硼酸盐; 1,3-双(1-金刚烷基)咪唑四氟硼酸盐

Database IDs

• CAS Number: 286014-42-4
• MDL Number: MFCD04973311
• PubChem SID: 162234417; 24884453
• PubChem CID: 16218105

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.71293634
• LogD (pH = 7.4): 0.71293634
• Log P: 0.71293634
• Molar Refractivity: 100.0863 cm^3
• Polarizability: 39.70377 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277-282 °C

Safety Information

• 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%
• Empirical Formula (Hill Notation): C23H33BF4N2

DETAILS

Sigma Aldrich - 660035

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