1-ethyl-4-phenylpyridin-1-ium iodide

• ChemBase ID: 137665
• Molecular Formular: C13H14IN
• Molecular Mass: 311.16143
• Monoisotopic Mass: 311.01709745
• SMILES: CC[n+]1ccc(cc1)c1ccccc1.[I-]
• Canonical SMILES: CC[n+]1ccc(cc1)c1ccccc1.[I-]
• InChI: InChI=1S/C13H14N.HI/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-11H,2H2,1H3;1H/q+1;/p-1
• InChIKey: PJJJNBJUCAETAB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-phenylpyridin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-4-phenylpyridin-1-ium iodide
• Synonyms: 1-Ethyl-4-phenylpyridinium iodide; 1-乙基-4-苯基碘吡啶

Database IDs

• CAS Number: 39795-01-2
• PubChem SID: 162231927
• PubChem CID: 217874

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.1837616
• LogD (pH = 7.4): -1.1837616
• Log P: -1.1837616
• Molar Refractivity: 59.9413 cm^3
• Polarizability: 24.394901 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-128 °C(lit.)

Safety Information

• RTECS: UU4025100
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-33-36/37/38
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335-H373
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H14IN

DETAILS

Sigma Aldrich - 362085

Warning
Analog of MPTP metabolite. MPTP causes a severe and irreversible Parkinsonism condition in humans and monkeys!