Structural formula

Business number	01TG
Molecular formula	C12H13N
Molecular weight	171.24
label	1-phenyl-2,5-dimethylpyrrole, 2,5-Dimethyl-1-phenyl-1H-pyrrole, 1-Phenyl-2,5-dimethylpyrrole

• 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:83-24-9

MDL number:MFCD00022464

EINECS number:201-461-2

RTECS number:None

BRN number:124370

PubChem ID:None

Physical property data

1. Physical property data

1. Character: Uncertain

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/ mL,air=1 ): Unsure

4. Melting point (oC):50-51

5. Boiling point (oC,Normal pressure):155-160

6. Boiling point (oC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flash Point (oC): Unsure

9. Specific optical rotation (o): Unsure

10. Autoignition point or ignition temperature (oC): Unsure

11. Vapor pressure (kPa,25oC): Unsure

12. Saturation 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

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 56.33

2. Molar volume (m³/mol）：177.7

3. Isotonic specific volume (90.2K ): 427.1

4. Surface Tension (dyne/cm):33.3

5. Polarizability（10^-24cm³):22.33

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.1

2. Number of hydrogen bond donors: 0

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 4.9

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 151

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

extended-reading:https://www.bdmaee.net/wp-content/uploads/2022/08/Butyl-tin-triisooctoate-CAS23850-94-4-Butyltin-Tris.pdf
extended-reading:http://www.mimgu.com/archives/668
extended-reading:https://www.bdmaee.net/wp-content/uploads/2022/08/Efficient-trimerization-catalyst-for-aliphatic-and-alicyclic-isocyanates.pdf
extended-reading:https://www.bdmaee.net/dibutyl-tin-bis-1-thioglycerol/
extended-reading:http://www.mimgu.com/archives/44794
extended-reading:https://www.bdmaee.net/dioctyl-tin-oxide-cas870-08-6-fascat-8201-catalyst/
extended-reading:https://www.bdmaee.net/wp-content/uploads/2022/08/Dibutyltin-monooctyl-maleate-CAS25168-21-2-BT-58C.pdf
extended-reading:http://www.mimgu.com/archives/1875
extended-reading:http://www.mimgu.com/archives/814
extended-reading:https://www.bdmaee.net/teda-catalyst-triethylene-diamine-tosoh/