Benzo[a]pyrene

C₂₀H₁₂CAS 50-32-8252.32 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₂₀H₁₂
Molar mass: 252.32 g/mol
Exact mass: 252.0939 Da
Density: 1.35 g/mL
Melting point: 179–179.3 °C
Boiling point: 310–312 °C (at 10 Torr)
Water solubility: < 1 g/L (17.2 °C)
logP: 5.74Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H317 May cause an allergic skin reactionSensitization, Skin
H340 May cause genetic defectsGerm cell mutagenicity
H350 May cause cancerCarcinogenicity
H360FD May damage fertility; May damage the unborn childReproductive toxicity
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

50-32-8

SMILES

c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34

InChIKey

FMMWHPNWAFZXNH-UHFFFAOYSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

12 names

Benzo(A)pyrene
3,4-Benzpyrene
3,4-Benzopyrene
Benzopyrene
Benz[a]pyrene
3,4-Benz[a]pyrene
6,7-Benzopyrene
4,5-Benzpyrene
Benzo[d,e,f]chrysene
3,4-Benzpyrene (carcinogen)
BaP
NSC 21914

Work with Benzo[a]pyrene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dibenzo[a,h]pyrene189-64-086 % similar Benzo[ghi]perylene191-24-261 % similar 4-Bromopyrene1732-26-955 % similar Tribenzo[de,kl,rst]pentaphene188-72-754 % similar Benz[a]anthracene56-55-354 % similar Dibenz[a,h]anthracene53-70-352 % similar Pyrene129-00-050 % similar Chrysene218-01-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Benzo[e]pyrene192-97-2 Perylene198-55-0 Benzo[b]fluoranthene205-99-2 Benzo[k]fluoranthene207-08-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia