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
