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.