benzyltrimethylazanium; tetrachloro-λ3-iodanuide

• ChemBase ID: 132123
• Molecular Formular: C10H16Cl4IN
• Molecular Mass: 418.95721
• Monoisotopic Mass: 416.90815824
• SMILES: C[N+](C)(C)Cc1ccccc1.Cl[I-](Cl)(Cl)Cl
• Canonical SMILES: C[N+](Cc1ccccc1)(C)C.Cl[I-](Cl)(Cl)Cl
• InChI: InChI=1S/C10H16N.Cl4I/c1-11(2,3)9-10-7-5-4-6-8-10;1-5(2,3)4/h4-8H,9H2,1-3H3;/q+1;-1
• InChIKey: IBXYFQYYVRYALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltrimethylazanium; tetrachloro-λ^3-iodanuide
• IUPAC Traditional name: benzyltrimethylazanium; tetrachloro-λ^3-iodanuide
• Synonyms: Benzyltrimethylammonium tetrachloroiodate; 苄基三甲基四氯碘酸铵

Database IDs

• CAS Number: 121309-88-4
• MDL Number: MFCD00191607
• Beilstein Number: 4619219
• PubChem SID: 24848443; 162226400
• PubChem CID: 11122622

CALCULATED PROPERTIES

• Acid pKa: 18.822325
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.247694
• LogD (pH = 7.4): -2.247694
• Log P: -2.247694
• Molar Refractivity: 60.5143 cm^3
• Polarizability: 19.203337 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: ≥98% (titration); ≥98.0% (AT)
• Linear Formula: C6H5CH2N(ICl4)(CH3)3

DETAILS

Sigma Aldrich - 14001

Other Notes
Stable, selective and crystalline chlorinating agent for various compounds1,2,3,4
Packaging
10, 50 g in glass bottle