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

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