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
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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 the partition coefficient (water): Uncertain

17. Explosion limit (%,V/V): Unsure

18. Lower explosion limit (%,V/V): Unsure

19. Solubility: Uncertain.

Toxicological data

None yet

Ecological data

None yet

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

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