Pentacene

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Pentacene structural formula

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 volumem3/mol):228.1


3 Isotonic specific volume90.2K):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.

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