1-Acetylpyrene
Basic information
- CAS
3264-21-9- Standard SMILES
CC(=O)c1ccc2ccc3cccc4ccc1c2c34- InChIKey
KCIJNJVCFPSUBQ-UHFFFAOYSA-N- Molecular formula
- C18H12O
- Average molar mass
- 244.3 g/mol
- Monoisotopic mass
- 244.088815
Names & identifiers
- Preferred name
- 1-Acetylpyrene
- IUPAC
- 1-pyren-1-ylethanone
- English name
- 1-Acetylpyrene
- Molecular formula
- C18H12O
- Molecular weight
- 244.29
Names & synonyms
1-Acetylpyrene3264-21-9Ethanone, 1-(1-pyrenyl)-1-(1-Pyrenyl)ethanoneV74HO8A2YTMETHYL 1-PYRENYL KETONEKETONE, METHYL 1-PYRENYLDTXSID10186324NSC 62422NSC-62422UNII-V74HO8A2YTRefChem:74828
Show more names
TIMTEC-BB SBB0084561-Acetylpyrene, 97%,N-(2-bromo-4-fluorophenyl)-1-methyl-2-pyrrolidinimine
DTXCID20108815KCIJNJVCFPSUBQ-UHFFFAOYSA-N1-(Pyren-1-yl)ethanone1-pyren-1-ylethanone1-(pyren-1-yl)ethan-1-oneacetylpyrene1-Acetylpyrene, 97%MFCD00021663
Database identifiers
- CAS
3264-21-9- PubChem CID
- 96251
- DTXSID
DTXSID10186324- UNII
- V74HO8A2YT
- EC Number
- 690-123-1
- Nikkaji
- J586.199C
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 374
Experimental & physicochemical properties
LogP4.18
Physicochemical properties
- Melting point
- 86 · 86-89 °C (lit.)
- Boiling point
- 437.7 · 437.7±14.0 °C(Predicted)
- Density
- 1.262 · 1.262±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- form
- Liquid
- color
- Colorless
- InChI
- InChI=1S/C18H12O/c1-11(19)15-9-7-14-6-5-12-3-2-4-13-8-10-16(15)18(14)17(12)13/h2-10H,1H3
- InChIKey
- KCIJNJVCFPSUBQ-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=C2C3=C4C(C=C2)=CC=CC4=CC=C3C=C1)C
- CAS DataBase Reference
- 3264 · 3264-21-9(CAS DataBase Reference)
- FDA UNII
- 74 HO8A2YT · V74HO8A2YT
- UNSPSC Code
- 12352100 · 12352100
- NACRES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.
Not Classified
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Applications
Uses1-Acetylpyrene is suitable for use in a comparative study on the photoinitiating efficiency of pyrene, 1-acetylpyrene and 1-(bromoacetyl)pyrene for copolymerization of styrene with acrylonitrile. It may be used in the following studies:As a starting material in the synthesis of ethynlypyrene. 1-(1-chlorovinyl)pyrene was also isolated during this reaction. As a starting material in the synthesis of substituted pyrene derivatives incorporated heterocyclic and sugar moieties.Synthesis of (E)-pyrene oxime ester conjugates of carboxylic acids.Synthesis of tertiary alcohols based on 1-acetylpyrene.Synthesis of (E)-N-[1-(pyren-1-yl)ethylidene]chrysene-2-amine. Synthesis of 3,3-di(methylsulfanyl)-1-(1-pyrenyl)-2-propen-1-one.
General Description1-Acetylpyrene is a pyrene derivative. Its synthesis has been reported. Its phytophysical properties have been studied using absolute fluorescence quantum yield measurement and time-dependent density functional theory (TD-DFT) calculations. Its ability to interact with human cytochromes P450 2A13, 2A6, and 1B1 and enzyme inhibition has been reported. Its function as an environment-sensitive fluorophore has been investigated.
Upstream & downstream products
Downstream products
Related reactions
0 records
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Compound notes
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