Structural formula
| Business number | 05BT |
|---|---|
| Molecular formula | C8H13N |
| Molecular weight | 123.20 |
| label |
2,4-Dimethyl-3-ethylpyrrole, Kryptopyrrole |
Numbering system
CAS number:517-22-6
MDL number:MFCD00005222
EINECS number:208-234-7
RTECS number:UX9629500
BRN number:107089
PubChem number:24865068
Physical property data
1. Character:Yellow liquid
2. Density (g/ cm3,25/4℃): 0.926
3. Relative vapor density (g/cm3,AIR=1): 4.25
4. Melting point (ºC): Undetermined
5. Boiling point (ºC,Normal pressure):197
6. Boiling point (ºC,8kPa): Undetermined
7. Refraction Rate: 1.5147
8. Flash Point (ºC): Undetermined
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa,25ºC): Undetermined
12. Saturation 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 (sinAlcohol/Logarithmic value of partition coefficient for water: undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility:Slightly soluble in water
Toxicological data
Acute toxicity: mice intraperitoneally LD50: 77mg/kg, lethargy (ordinary depressive activity) , changing body activity;
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1、 -font-kerning: 0pt; mso-fareast-font-family: Arial” lang=EN-US> Molar refractive index:39.88
2, Molar volume （m3/mol)：133.1
3, Isotonic specific volume (90.2K):318.7
4, Surface Tension (dyne/cm)： 32.8
5、 Polarizability（10-24cm3 )：15.81
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.3
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 0
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 15.8
7. Number of heavy atoms: 9
8. Surface charge: 0
9. Complexity: 90.6
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
Use and store according to specifications, no decomposition will occur, and avoid contact with oxides
Storage method
Stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.
Synthesis method
None
Purpose
None
