1-(2-hydroxyethyl)-3-methyl-1H-imidazol-3-ium; dicyanoazanide

• ChemBase ID: 140875
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: C[n+]1ccn(c1)CCO.C(#N)[N-]C#N
• Canonical SMILES: OCCn1cc[n+](c1)C.N#C[N-]C#N
• InChI: InChI=1S/C6H11N2O.C2N3/c1-7-2-3-8(6-7)4-5-9;3-1-5-2-4/h2-3,6,9H,4-5H2,1H3;/q+1;-1
• InChIKey: UBQLCZUQCFNAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-3-methyl-1H-imidazol-3-ium; dicyanoazanide
• IUPAC Traditional name: 3-(2-hydroxyethyl)-1-methylimidazol-1-ium; dicyanoazanide
• Synonyms: [C2OHMIM][DCA]; 1-(2-Hydroxyethyl)-3-methylimidazolium dicyanamide; 1-(2-羟乙基)-3-甲基咪唑鎓二氰胺

Database IDs

• CAS Number: 1186103-47-8
• MDL Number: MFCD11656049
• PubChem SID: 162235113
• PubChem CID: 71310541

CALCULATED PROPERTIES

• Acid pKa: 15.450036
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.1599784
• LogD (pH = 7.4): -4.1599784
• Log P: -4.1599784
• Molar Refractivity: 35.145 cm^3
• Polarizability: 13.388691 Å^3
• Polar Surface Area: 29.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥96.5% (HPLC); 97%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C8H11N5O

DETAILS

Sigma Aldrich - 690473

Packaging
5, 50 g in poly bottle