Product Name

  • Name

    4,5-Dimethyl-1H-imidazole-2-carboxaldehyde

  • EINECS
  • CAS No. 118474-44-5
  • Article Data2
  • CAS DataBase
  • Density 1.180g/cm3
  • Solubility
  • Melting Point
  • Formula C6H8N2O
  • Boiling Point 314.2 °C at 760 mmHg
  • Molecular Weight 124.142
  • Flash Point 148.3 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 118474-44-5 (4,5-Dimethyl-1H-imidazole-2-carboxaldehyde)
  • Hazard Symbols
  • Synonyms 4,5-Dimethylimidazole-2-carbaldehyde;QC-4375;4,5-dimethyl-1H-imidazol-2-carbaldehyd;4,5-dimethyl-2-imidazolecarboxaldehyde;
  • PSA 45.75000
  • LogP 0.83900

4,5-Dimethyl-1H-imidazole-2-carboxaldehyde Specification

The 4,5-Dimethyl-1H-imidazole-2-carboxaldehyde, with CAS registry number 118474-44-5, has the systematic name of 4,5-dimethyl-1H-imidazole-2-carbaldehyde. Besides this, it is also called 1H-imidazole-2-carboxaldehyde, 4,5-dimethyl-. And the chemical formula of this chemical is C6H8N2O.

Physical properties of 4,5-Dimethyl-1H-imidazole-2-carboxaldehyde: (1)ACD/LogP: 0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 1.64; (6)ACD/BCF (pH 7.4): 1.66; (7)ACD/KOC (pH 5.5): 49.48; (8)ACD/KOC (pH 7.4): 49.95; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.75 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 35.18 cm3; (15)Molar Volume: 105.1 cm3; (16)Polarizability: 13.94×10-24cm3; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 148.3 °C; (20)Enthalpy of Vaporization: 55.53 kJ/mol; (21)Boiling Point: 314.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000473 mmHg at 25°C.

Uses of 4,5-Dimethyl-1H-imidazole-2-carboxaldehyde: it can be used to produce 4,5-Dimethyl-2-(hydroxymethyl)imidazole. This reaction will need reagent NaBH4 and solvent methanol. The yield is about 83%.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1nc(C=O)nc1C
(2)InChI: InChI=1/C6H8N2O/c1-4-5(2)8-6(3-9)7-4/h3H,1-2H3,(H,7,8)
(3)InChIKey: BOXPJRBSLSQXKA-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C6H8N2O/c1-4-5(2)8-6(3-9)7-4/h3H,1-2H3,(H,7,8)
(5)Std. InChIKey: BOXPJRBSLSQXKA-UHFFFAOYSA-N

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