Benzo(a)pyrene Benzo[a]pyrene

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:50-32-8

MDL number:MFCD00003602

EINECS number:200-028-5

RTECS number:DJ3675000

BRN number:1911333

PubChem number:24891610

Physical property data

1. Properties: yellow to brown powder.

2. Density (g/mL, 25/4℃): 1.286

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 177-180

5. Boiling point (ºC, normal pressure): 495

6. Boiling point (ºC, 5.2 kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 495°C

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25 ºC): 0.665×10-19 kPa

12. Saturated vapor pressure (kPa, 60 ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Insoluble in water , slightly soluble in ethanol, methanol, soluble in benzene, toluene, xylene, chloroform, ether, acetone, etc.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 90.30

2. Molar volume (cm³/mol): 196.0

3. Isotonic specific volume (90.2K ): 553.5

4. Surface tension (dyne/cm): 63.4

5. Polarizability (10-24cm3): 35.80

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: 20

8. Surface charge: 0

9. Complexity: 372

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

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills. The “five pairs” management system for extremely toxic substances should be strictly implemented.

Synthesis method

None

Purpose

1. Histochemical determination of lipids (blue or blue-white fluorescence, which fades quickly and cannot be used as a permanent specimen). Cancer research.

2. Often used as an indicator substance for carcinogenic polycyclic aromatic hydrocarbons pollution in the environment.

3. It has no production or use value in industry and is generally only discharged with waste as a by-product formed during the production process.

4. Used to calibrate instruments and devices.