2-benzylimidazo[1,5-a]quinolin-2-ium chloride

• ChemBase ID: 140844
• Molecular Formular: C18H15ClN2
• Molecular Mass: 294.7781
• Monoisotopic Mass: 294.09237617
• SMILES: c1ccc(cc1)C[n+]1cc2ccc3ccccc3n2c1.[Cl-]
• Canonical SMILES: c1ccc(cc1)C[n+]1cc2n(c1)c1ccccc1cc2.[Cl-]
• InChI: InChI=1S/C18H15N2.ClH/c1-2-6-15(7-3-1)12-19-13-17-11-10-16-8-4-5-9-18(16)20(17)14-19;/h1-11,13-14H,12H2;1H/q+1;/p-1
• InChIKey: IMLMRTJDPGTOBG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylimidazo[1,5-a]quinolin-2-ium chloride
• IUPAC Traditional name: 2-benzylimidazo[1,5-a]quinolin-2-ium chloride
• Synonyms: 2-(Phenylmethyl)-imidazo[1,5-a]quinolinium chloride; 2-Benzylimidazo[1,5-a]quinolinium chloride; 2-苄基咪唑并[1,5-a]氯化喹啉

Database IDs

• CAS Number: 849797-78-0
• PubChem SID: 162235082; 24885674
• PubChem CID: 57354395

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

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): C18H15ClN2

DETAILS

Sigma Aldrich - 682039

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