1,4-dimethyl-4H-1,2,4-triazol-1-ium iodide

• ChemBase ID: 142854
• Molecular Formular: C4H8IN3
• Molecular Mass: 225.03089
• Monoisotopic Mass: 224.97629527
• SMILES: Cn1cn[n+](c1)C.[I-]
• Canonical SMILES: Cn1cn[n+](c1)C.[I-]
• InChI: InChI=1S/C4H8N3.HI/c1-6-3-5-7(2)4-6;/h3-4H,1-2H3;1H/q+1;/p-1
• InChIKey: IMFBMMNQDMTHGG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-4H-1,2,4-triazol-1-ium iodide
• IUPAC Traditional name: 1,4-dimethyl-1,2,4-triazol-1-ium iodide
• Synonyms: 1,4-Dimethyl-4H-1,2,4-triazolium iodide; 1,4-二甲基-1H-1,2,4-三氮唑-4-鎓碘化物

Database IDs

• CAS Number: 120317-69-3
• MDL Number: MFCD00666522
• PubChem SID: 162237080
• PubChem CID: 10987916

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.8445182
• LogD (pH = 7.4): -2.8445182
• Log P: -2.8445182
• Molar Refractivity: 38.4535 cm^3
• Polarizability: 10.072515 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-125 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C4H8IN3

DETAILS

Sigma Aldrich - 708607

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Catalyst for:
• Oxidative Michael addition reactions1
• Oxidative amidation or azidation2
• Asymmetric acylation3