Benz[a]anthracene Benz(a)anthracene

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:56-55-3

MDL number:MFCD00003599

EINECS number:200-280-6

RTECS number:CV9275000

BRN number:1909298

PubChem number:24847436

Physical property data

1.Characteristics: White or light yellow flaky crystals. There is yellow-green fluorescence. Can be sublimated.

2. Melting point (ºC): 160.5

3. Refractive index: Undetermined

4. Flash point (ºC): Undetermined

5. Specific rotation (º): Undetermined

6. Autoignition point or ignition temperature (ºC): Undetermined

7. Vapor pressure (kPa , 25ºC): Not determined

8. Saturated vapor pressure (kPa, 60ºC): Not determined

9. Heat of combustion (KJ/mol): Undetermined

10. Critical temperature (ºC): Undetermined

11. Critical pressure (KPa): Undetermined

12. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

13. Explosion upper limit (%, V/V): Undetermined

14. Lower explosion limit (%, V/V): Undetermined

15. Solubility: soluble in most organic solvents, difficult to Soluble in acetic acid and hot ethanol, insoluble in water.

16. Standard heat of combustion (enthalpy) of crystalline phase (kJ·mol-1): -8969.0

17. Crystal phase standard claims heat (enthalpy) (kJ·mol-1): 170.8

18. Gas-phase standard combustion heat (enthalpy) (kJ·mol-1): -9091.2

19. Gas phase standard claims heat (enthalpy) (kJ·mol-1): 293.0

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 79.78

2. Molar volume (cm³/mol): 191.7

3. Isotonic specific volume (90.2K ): 518.7

4. Surface tension (dyne/cm): 53.5

5. Dielectric constant (F/m): 3.24

6. Extreme Chemical rate (10^-24cm³): 31.62

Calculate 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: 18

8. Surface charge: 0

9. Complexity: 294

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

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

1. This product exists in coal tar, coal tar pitch, creosote, and is pyrolyzed at 700°C by coking, various coal-burning flue gases, automobile engine exhaust, and carbohydrates, amino acids, and fatty acids. Benzo(a)anthracene is present.

2. Obtain flakes from glacial acetic acid or ethanol.

Purpose

Used in organic synthesis. ​