Benzo[a]pyrene

The Benzo[a]pyrene, with the CAS registry number 50-32-8, is also known as 1,2-Benzpyrene. It belongs to the product categories of Industrial/Fine Chemicals; Benzo(a)pyrene and other PAH; Organics; Analytical Chemistry; Environmental Endocrine Disruptors; Estradiol, etc. (Environmental Endocrine Disruptors); Highly Purified Reagents; Other Categories; Refined Products by Sublimation; A-BAnalytical Standards; Aromatics Alphabetic; BA - BHChemical Class; Chemical Class; Hydrocarbons; Neats Analytical Standards; PAHs Environmental Standards; PAHs More...Close...; A-B Alphabetic; Alpha Sort; B; A - BH Environmental Standards; PAHs;Volatiles/ Semivolatiles. Its EINECS registry number is 200-028-5. This chemical's molecular formula is C₂₀H₁₂ and molecular weight is 252.31. What's more, its IUPAC name is the same with its product name. This chemical is a five-ring polycyclic aromatic hydrocarbon whose metabolites are mutagenic and highly carcinogenic. It is is mutagenic and highly carcinogenic.It is a potent mutagen and carcinogen. It is a public health concern because of its possible effects on industrial workers, as an environmental pollutant, an as a component of tobacco smoke.

Physical properties about Benzo[a]pyrene are:
(1)ACD/LogP: 6.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.188; (4)ACD/LogD (pH 7.4): 6.188; (5)ACD/BCF (pH 5.5): 29700.127; (6)ACD/BCF (pH 7.4): 29700.127; (7)ACD/KOC (pH 5.5): 55358.594; (8)ACD/KOC (pH 7.4): 55358.594; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.887; (14)Molar Refractivity: 90.307 cm³; (15)Molar Volume: 196.094 cm³; (16)Surface Tension: 63.485 dyne/cm; (17)Density: 1.287 g/cm³; (18)Flash Point: 228.566 °C; (19)Enthalpy of Vaporization: 73.351 kJ/mol; (20)Boiling Point: 494.998 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of Benzo[a]pyrene:
This chemical can be prepared by 9,10-Dihydro-benzo[def]chrysene. This reaction needs solvent dimethylformamide at ambient temperature. The reaction time is 20 hours. The yield is 86 %.


Uses of Benzo[a]pyrene:
(1) it is used to determine chemical lipid and used for calibrating instrument and device; (2) it is used to produce other chemicals. For example, it can produce 4,5-Dihydro-benzo[def]chrysene. The reaction occurs with reagent H₂ and solvent ethyl acetate at ambient temperature. The yield is 100 %.


Safety information of Benzo[a]pyrene:
When you are dealing with  Benzo[a]pyrene, you should be very careful. This chemical may present an immediate or delayed danger to one or more components of the environment. It may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. In addition, it is irritating to eyes, skin and at low levels cause damage to health. It may cause harm to the unborn child and may cause lung damage if swallowed. Repeated exposure may cause your skin dryness or cracking and its vapours may cause drowsiness and dizziness. Therefore, you should avoid exposuring and releasing to the environment. This material and its container must be disposed of as hazardous waste. If swallowed, you can not induce vomiting and you can seek medical advice immediately and show this container or label. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc2c(c1)cc3ccc4cccc5c4c3c2cc5
(2) InChI: InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
(3) InChIKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N

The toxicity data of  Benzo[a]pyrene is as follows: