4-Imidazoleacrylic acid 4-Imidazoleacrylic acid
Structural formula
| Business number | 02R5 |
|---|---|
| Molecular formula | C6H6N2O2 |
| Molecular weight | 138.12 |
| label |
3-(4-imidazolyl)acrylic acid, urocanic acid, 3-(4-Imidazolyl)acrylic acid, Urocanic acid |
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