pentacene

structural formula

• 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:135-48-8

mdl number:mfcd00003710

einecs number:205-193-7

rtecs number:none

brn number:1912418

pubchem number:24869414

physical property data

none

toxicological data

none

ecological data

none

molecular structure data

molecular property data:

1、 molar refractive index90.98

2、 molar volume（m³/mol):228.1

3、 isotonic specific volume（90.2k）：610.1

4、 surface tension(3.0 dyne/cm):51.1

5、 polarizability0.5 10^-24 cm³):36.06

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 0

4. number of rotatable chemical bonds: 0

5. number of tautomers: none

6. topological molecule polar surface area 0

7. number of heavy atoms: 22

8. surface charge: 0

9. complexity: 325

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

dark blue needle-shaped crystals with purple luster. sensitive to light and air. after decompression in carbon dioxide gas flow, it begins to sublimate at approximately 300°c and decomposes in air below 300°c. slightly soluble in organic solvents, almost soluble in water. boiling point 290~300℃ (sublimation).

storage method

store in argon-filled seal.

synthesis method

none

purpose

used in organic synthesis.

6

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 0

4. number of rotatable chemical bonds: 0

5. number of tautomers: none

6. topological molecule polar surface area 0

7. number of heavy atoms: 22

8. surface charge: 0

9. complexity: 325

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

dark blue needle-shaped crystals with purple luster. sensitive to light and air. after decompression in carbon dioxide gas flow, it begins to sublimate at approximately 300°c and decomposes in air below 300°c. slightly soluble in organic solvents, almost soluble in water. boiling point 290~300℃ (sublimation).

storage method

store in argon-filled seal.

synthesis method

none

purpose

used in organic synthesis.