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