1,3-dicyclohexyl-3H-1λ5,3-imidazol-1-ylium; tetrafluoroboranuide

• ChemBase ID: 140640
• Molecular Formular: C15H25BF4N2
• Molecular Mass: 320.1770128
• Monoisotopic Mass: 320.20469209
• SMILES: [B-](F)(F)(F)F.c1c[n+](cn1C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1cc[n+](c1)C1CCCCC1.F[B-](F)(F)F
• InChI: InChI=1S/C15H25N2.BF4/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;2-1(3,4)5/h11-15H,1-10H2;/q+1;-1
• InChIKey: CQHXJIHJFMBBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dicyclohexyl-3H-1λ^5,3-imidazol-1-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 1,3-dicyclohexyl-1λ^5,3-imidazol-1-ylium tetrafluoroborate
• Synonyms: 1,3-Bis(cyclohexyl)imidazolium tetrafluoroborate; 1,3-Dicyclohexylimidazolium tetrafluoroborate salt; 1,3-二环己基并咪唑 四氟硼酸盐

Database IDs

• CAS Number: 286014-38-8
• MDL Number: MFCD04973310
• PubChem SID: 24884784; 162234881
• PubChem CID: 16218169

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.1286646
• LogD (pH = 7.4): 0.1286646
• Log P: 0.1286646
• Molar Refractivity: 70.8811 cm^3
• Polarizability: 27.885643 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-175 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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): C15H25BF4N2

DETAILS

Sigma Aldrich - 666181

Application
Used as organocatalyst in the catalytic boron conjugate additions to cyclic and acyclic unsaturated carbonyls1
Packaging
1, 5 g in glass bottle
250 mg in glass bottle