structural formula
| business number | 01tf |
|---|---|
| molecular formula | c13h13no |
| molecular weight | 199.25 |
| label |
2,5-dimethyl-1-phenyl-1h-pyrrole-3-carbaldehyde, 2,5-dimethyl-1-phenyl-1h-pyrrole-3-carboxaldehyde |
numbering system
cas number:83-18-1
mdl number:mfcd00051494
einecs number:201-458-6
rtecs number:none
brn number:144790
pubchem id:none
physical property data
1. physical property data
1. character: uncertain
2. density (g/ml,25/4℃)：not sure
3. relative vapor density (g/ml,air=1): unsure
4. melting point (ºc): 89-90
5. boiling point (ºc,normal pressure):uncertain
6. boiling point (ºc,5.2kpa): unsure
7. refractive index: uncertain
8. flashpoint (ºc): not sure
9. specific optical rotation (º): unsure
10. autoignition point or ignition temperature (ºc): unsure
11. vapor pressure (kpa,25ºc): unsure
12. saturated vapor pressure (kpa,60ºc): unsure
13. heat of combustion (kj/mol): unsure
14. critical temperature (ºc): unsure
15. critical pressure (kpa): unsure
16. oil and water (octanol/log value of water) partition coefficient: uncertain
17. explosion limit (%,v/v): unsure
18. lower explosion limit (%,v/v): unsure
19. solubility: uncertain.
toxicological data
none
ecological data
none
molecular structure data
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): 2.6
2. number of hydrogen bond donors: 0
3. number of hydrogen bond acceptors: 1
4. number of rotatable chemical bonds: 2
5. number of tautomers: none
6. topological molecule polar surface area 22
7. number of heavy atoms: 15
8. surface charge: 0
9. complexity: 223
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
none
synthesis method
none
purpose
none
t 27pt; text-indent: -18pt; text-align: left; mso-list: l0 level1 lfo1; tab-stops: list 27.0pt; mso-pagination: wi-orphan; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto” align=left>18. lower explosion limit (%,v/v): unsure
19. solubility: uncertain.
toxicological data
none
ecological data
none
molecular structure data
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): 2.6
2. number of hydrogen bond donors: 0
3. number of hydrogen bond acceptors: 1
4. number of rotatable chemical bonds: 2
5. number of tautomers: none
6. topological molecule polar surface area 22
7. number of heavy atoms: 15
8. surface charge: 0
9. complexity: 223
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
none
synthesis method
none
purpose
none
