Structural formula
| Business number | 016P |
|---|---|
| Molecular formula | C5H7N3 |
| Molecular weight | 109.13 |
| label |
None |
Numbering system
CAS number:54-96-6
MDL number:MFCD00006401
EINECS number:200-220-9
RTECS number:US7600000
BRN number:110232
PubChem number:24894084
Physical property data
1. Character:Colorless needle-like crystals. Sensitive to air.
2. Density (g/mL,25/4?): Undetermined
3. Relative vapor density (g/mL,Air=1): Undetermined
4. Melting point (ºC): 218~219 -font-kerning: 0pt”>
5. Boiling point (ºC,Normal pressure): Undetermined
6. Boiling point (ºC, 1.60kPa): Undetermined.
7 . Refractive index: Undetermined
8. Flashpoint (ºC): Undetermined
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa,25ºC): Undetermined
12. Saturated vapor pressure (kPa,60ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water (octanol/Log value of partition coefficient (water): undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility:Easily soluble in water and ethanol, slightly soluble in ether.
Toxicological data
1, acute toxicity: mouse abdominal cavity LD50: 20mg/kg; mouse subcutaneous LD50: 35mg/kg; mouse intravenousLD50: 13mg/kg; wild birds LD50: 75mg/kg
Ecological data
None
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 32.81
2. Molar volume (m3/mol??87.2
3. isotonic specific volume (90.2K):253.0
4. Surface Tension (dyne/cm):70.9
5. Polarizability?10-24cm3):13.00
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): -0.5
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 3
p>
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: 6
6. Topological molecule polar surface area 64.9
7. Number of heavy atoms: 8
8. Surface charge: 0
9. Complexity: 74.1
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None
Storage method
This product should be sealed and stored with argon gas.
Synthesis method
None
Purpose
Organic synthesis.
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