N,N,N-trimethylanilinium iodide

• ChemBase ID: 104755
• Molecular Formular: C9H14IN
• Molecular Mass: 263.11863
• Monoisotopic Mass: 263.01709745
• SMILES: [I-].C[N+](C)(C)c1ccccc1
• Canonical SMILES: C[N+](c1ccccc1)(C)C.[I-]
• InChI: InChI=1S/C9H14N.HI/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1
• InChIKey: KKLAORVGAKUOPZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N-trimethylanilinium iodide
• IUPAC Traditional name: tetrabutylammonium tribromide iodide; N,N,N-trimethylanilinium iodide
• Synonyms: Phenyltrimethylammonium iodide; Trimethylphenylammonium iodide; Trimethylphenylammonium iodide; Phenyltrimethylammonium iodide; Trimethylanilinium Iodide; N,N,N-Trimethylanilinium Iodide; TRIMETHYLPHENYLAMMONIUM IODIDE; PHENYLTRIMETHYLAMMIOUM IODIDE; 三甲基苯基碘化铵; 苯基三甲基碘化铵

Database IDs

• CAS Number: 98-04-4
• EC Number: 202-630-3
• MDL Number: MFCD00011791
• Beilstein Number: 3916752
• Merck Index: 147318
• PubChem SID: 162091716
• PubChem CID: 94135

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.96705
• LogD (pH = 7.4): -1.96705
• Log P: -1.96705
• Molar Refractivity: 55.6793 cm^3
• Polarizability: 17.334887 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 214-216°C; 227 °C (subl.)(lit.); ca 227°C subl.

Safety Information

• Storage Condition: 2-8°C; Refrigerator
• Storage Warning: Light Sensitive
• RTECS: BT2450000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21/22-36/37/38; 36/37/38-41; R:36/37/38
• Safety Statements: 26-36/37; 26-36/39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H302-H315-H319-H335; H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P361-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: (CH3)3N(I)C6H5

DETAILS

MP Biomedicals - 02157082

Crystalline

MP Biomedicals - 05216569

MP Biomedicals Rare Chemical collection

REFERENCES

• Dorweiler, J., et al.: Biochem., 42, 14653 (2003)
• Reagent for Cd.