2-benzylimidazo[1,5-a]quinolin-2-ium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 140887
• Molecular Formular: C18H15F6N2P
• Molecular Mass: 404.2892802
• Monoisotopic Mass: 404.08770444
• SMILES: c1ccc(cc1)C[n+]1cc2ccc3ccccc3n2c1.F[P-](F)(F)(F)(F)F
• Canonical SMILES: c1ccc(cc1)C[n+]1cc2n(c1)c1ccccc1cc2.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C18H15N2.F6P/c1-2-6-15(7-3-1)12-19-13-17-11-10-16-8-4-5-9-18(16)20(17)14-19;1-7(2,3,4,5)6/h1-11,13-14H,12H2;/q+1;-1
• InChIKey: VOHJHJRDNQUECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylimidazo[1,5-a]quinolin-2-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 2-benzylimidazo[1,5-a]quinolin-2-ium hexafluorophosphate
• Synonyms: 2-(Phenylmethyl)-imidazo[1,5-a]quinolinium hexafluorophosphate; 2-Benzylimidazo[1,5-a]quinolinium hexafluorophosphate; 2-苄基咪唑并[1,5-a]六氟磷酸喹啉

Database IDs

• CAS Number: 849797-79-1
• PubChem SID: 162235125; 24885673
• PubChem CID: 12164796

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.39357167
• LogD (pH = 7.4): -0.39357167
• Log P: -0.39357167
• Molar Refractivity: 82.2202 cm^3
• Polarizability: 33.248974 Å^3
• Polar Surface Area: 8.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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): C18H15N2F6P

DETAILS

Sigma Aldrich - 682020

Packaging
500 mg in glass bottle
Application
Reactant for stable N-heterocyclic carbenes1