pentacene
structural formula
| business number | 03q4 |
|---|---|
| molecular formula | c22h14 |
| molecular weight | 278.35 |
| label |
2,3,6,7-dibenzoanthracene, aromatic compounds |
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.