Benzo[e]pyrene

C₂₀H₁₂CAS 192-97-2252.32 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₂₀H₁₂
Molar mass: 252.32 g/mol
Exact mass: 252.0939 Da
Melting point: 178–179 °C
Boiling point: 310–312 °C (at 10 Torr)
Water solubility: < 1 g/L (22.8 °C)
logP: 5.74Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H350 May cause cancerCarcinogenicity
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, P273, P280, P318, P391, P405, P501

Identifiers

CAS number

192-97-2

SMILES

c1ccc2c(c1)c1cccc3ccc4cccc2c4c31

InChIKey

TXVHTIQJNYSSKO-UHFFFAOYSA-N

InChI

InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H

Weigh it out

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

Names and synonyms

6 names

Benzo(E)pyrene
1,2-Benzpyrene
1,2-Benzopyrene
4,5-Benzpyrene
4,5-Benzopyrene
NSC 89273

Work with Benzo[e]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

Benzo[ghi]perylene191-24-282 % similar Tribenzo[de,kl,rst]pentaphene188-72-763 % similar Dibenzo[a,h]pyrene189-64-059 % similar Pyrene129-00-059 % similar Chrysene218-01-958 % similar Phenanthrene85-01-856 % similar 4-Bromopyrene1732-26-950 % similar Benzo[b]triphenylene215-58-750 % similar

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

Same formula

Perylene198-55-0 Benzo[b]fluoranthene205-99-2 Benzo[k]fluoranthene207-08-9 Benzo[a]pyrene50-32-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia