1,3-dimethyl-1H-imidazol-3-ium dimethyl phosphate

• ChemBase ID: 140387
• Molecular Formular: C7H15N2O4P
• Molecular Mass: 222.178761
• Monoisotopic Mass: 222.0769436
• SMILES: Cn1cc[n+](c1)C.COP(=O)([O-])OC
• Canonical SMILES: Cn1cc[n+](c1)C.COP(=O)(OC)[O-]
• InChI: InChI=1S/C5H9N2.C2H7O4P/c1-6-3-4-7(2)5-6;1-5-7(3,4)6-2/h3-5H,1-2H3;1-2H3,(H,3,4)/q+1;/p-1
• InChIKey: GSGLHYXFTXGIAQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-imidazol-3-ium dimethyl phosphate
• IUPAC Traditional name: 1,3-dimethylimidazolium dimethyl phosphate
• Synonyms: 1,3-Dimethylimidazolium dimethyl phosphate; 1,3-二甲基咪唑二甲基膦

Database IDs

• CAS Number: 654058-04-5
• MDL Number: MFCD08275369
• PubChem SID: 162234631
• PubChem CID: 16069365

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.4698765
• LogD (pH = 7.4): -3.4698765
• Log P: -3.4698765
• Molar Refractivity: 28.8527 cm^3
• Polarizability: 10.914043 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.277

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C7H15N2O4P

DETAILS

Sigma Aldrich - 671444

Packaging
5, 50 g in poly bottle