1-ethyl-4-methylquinolin-1-ium iodide

• ChemBase ID: 138052
• Molecular Formular: C12H14IN
• Molecular Mass: 299.15073
• Monoisotopic Mass: 299.01709745
• SMILES: CC[n+]1ccc(c2c1cccc2)C.[I-]
• Canonical SMILES: CC[n+]1ccc(c2c1cccc2)C.[I-]
• InChI: InChI=1S/C12H14N.HI/c1-3-13-9-8-10(2)11-6-4-5-7-12(11)13;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
• InChIKey: VQDKCFLPUPEBJC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-methylquinolin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-4-methylquinolin-1-ium iodide
• Synonyms: 1-Ethyl-4-methylquinolinium iodide

Database IDs

• CAS Number: 605-59-4
• MDL Number: MFCD00192160
• PubChem SID: 162232311; 24864383
• PubChem CID: 69062

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.2986877
• LogD (pH = 7.4): -1.2986877
• Log P: -1.2986877
• Molar Refractivity: 56.174 cm^3
• Polarizability: 22.69443 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146 °C(lit.)

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): C12H14IN

DETAILS

Sigma Aldrich - 391492

Packaging
5 g in glass bottle