Pyrene
Properties
- Molecular formula
- C16H10
- Molar mass
- 202.26 g/mol
- Exact mass
- 202.0783 Da
- Density
- 1.271 g/mL (at 23 °C)
- Melting point
- 151.2 °C
- Boiling point
- 404 °C
- Flash point
- 200 °C
- Water solubility
- 135 µg/L (25 °C)
- logP
- 4.58Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 0
Hazards
Warning
- H315 Causes skin irritation63.4% of notifiers
- H319 Causes serious eye irritation63.4% of notifiers
- H335 May cause respiratory irritation63.4% of notifiers
- H400 Very toxic to aquatic life78.7% of notifiers
- H410 Very toxic to aquatic life with long lasting effects84.1% of notifiers
Aggregated from 164 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
129-00-0SMILES
c1cc2ccc3cccc4ccc(c1)c2c34InChIKey
BBEAQIROQSPTKN-UHFFFAOYSA-NInChI
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10HWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- Benzo[def]phenanthrene
- NSC 17534
- NSC 66449
Work with 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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Benzo[ghi]perylene191-24-263 % similar
Perylene198-55-060 % similar
Benzo[e]pyrene192-97-259 % similar
Coronene191-07-158 % similar
4H-Cyclopenta[def]phenanthrene203-64-556 % similar
1,8-Dibromonaphtalene17135-74-953 % similar
Tribenzo[de,kl,rst]pentaphene188-72-753 % similar
1-Aminopyrene1606-67-352 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds