(cyanomethyl)trimethylazanium iodide

• ChemBase ID: 141479
• Molecular Formular: C5H11IN2
• Molecular Mass: 226.05871
• Monoisotopic Mass: 225.99669636
• SMILES: C[N+](C)(C)CC#N.[I-]
• Canonical SMILES: N#CC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C5H11N2.HI/c1-7(2,3)5-4-6;/h5H2,1-3H3;1H/q+1;/p-1
• InChIKey: DLUXOICIYRXRNK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyanomethyl)trimethylazanium iodide
• IUPAC Traditional name: (cyanomethyl)trimethylazanium iodide
• Synonyms: (N-Iodo-N,N,N-trimethylamino)acetonitrile; 1-Cyano-N,N,N-trimethyl-methanaminium iodide; 2-(Dimethylamino)acetonitrile methyl iodide; (Cyanomethyl)trimethylammonium iodide; (N-碘代-N,N,N-三甲基氨基)乙腈; 1-氰基-N,N,N-三甲基-甲基碘化铵; 2-(二甲基氨基)乙腈碘甲烷; (氰甲基)三甲基碘化铵

Database IDs

• CAS Number: 82272-28-4
• MDL Number: MFCD11656170
• PubChem SID: 162235713
• PubChem CID: 12915990

CALCULATED PROPERTIES

• Acid pKa: 14.498021
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -4.436235
• LogD (pH = 7.4): -4.436235
• Log P: -4.436235
• Molar Refractivity: 40.9656 cm^3
• Polarizability: 11.243953 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-216 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: 97%
• Linear Formula: ((CH3)3NCH2CN)+ I-

DETAILS

Sigma Aldrich - 702161

Packaging
1 g in glass bottle
Application
Reactant for:
• Vicarious nucleophilic substitution (VNS) reactions1