1-ethyl-2-methylquinolin-1-ium iodide

• ChemBase ID: 137779
• Molecular Formular: C12H14IN
• Molecular Mass: 299.15073
• Monoisotopic Mass: 299.01709745
• SMILES: CC[n+]1c(ccc2c1cccc2)C.[I-]
• Canonical SMILES: CC[n+]1c(C)ccc2c1cccc2.[I-]
• InChI: InChI=1S/C12H14N.HI/c1-3-13-10(2)8-9-11-6-4-5-7-12(11)13;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
• InChIKey: OEVSHJVOKFWBJY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methylquinolin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-2-methylquinolin-1-ium iodide
• Synonyms: 1-Ethyl-2-methylquinolinium iodide; 1-Ethylquinaldinium iodide; Quinaldine ethiodide; 1-乙基-2-甲基碘化喹啉鎓

Database IDs

• CAS Number: 606-55-3
• EC Number: 210-120-7
• MDL Number: MFCD00031829
• PubChem SID: 162232040; 24862358
• PubChem CID: 69076

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.146588
• LogD (pH = 7.4): -2.146588
• Log P: -2.146588
• Molar Refractivity: 55.9738 cm^3
• Polarizability: 22.695744 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231°C dec.; 244 °C (dec.)(lit.)

Safety Information

• RTECS: VA0740000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 是
• 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 - 363278

Application
Precursor in synthesis of carbocyanine dyes