4-imidazoleacrylic acid 4-imidazoleacrylic acid

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:104-98-3

mdl number:mfcd00005203

einecs number:203-258-4

rtecs number:ni3425200

brn number:none

pubchem id:none

physical property data

1. properties: colorless needle-like or prismatic crystals.

2. density (g/ml, 25℃): undetermined

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): 231 (anhydrous), 225 (hydrated)

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, mmhg): not determined

7. refractive index: not determined

8. flash point (ºc): not determined

9. specific rotation degree (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (mmhg, 20ºc): undetermined

12. saturated vapor pressure (kpa, ºc): undetermined

13. heat of combustion (kj/mol): undetermined

14. critical temperature (ºc) : undetermined

15. critical pressure (kpa): undetermined

16. log value of oil-water (octanol/water) partition coefficient: undetermined

17. explosion upper limit (%, v/v): undetermined

18. explosion lower limit (%, v/v): undetermined

19. solubility: dissolved in hot water and hot acetone are insoluble in ethanol and ether.

toxicological data

1. acute toxicity: intravenous injection of mice ld50: 100mg/kg; 2. mutagenicity: dna inhibition test: human cells, 1mmol/l;

ecological data

none

molecular structure data

1. molar refractive index: 36.23

2. molar volume (cm³/mol): 96.5

3. isotonic specific volume (90.2k ): 285.7

4. surface tension (dyne/cm): 76.6

5. dielectric constant:

6. dipole moment (10^-24cm³):

7. polarizability: 14.36

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 0

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 2

5. number of tautomers: 4

6. topological molecule polar surface area 66

7. number of heavy atoms: 10

8. surfacecharge: 0

9. complexity: 156

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determined number of chemical bond stereocenters: 1

14. uncertain number of chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

none

synthesis method

none

purpose

none