Methyl 2-phenanthryl ketone
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Basic information
- CAS
5960-69-0- Standard SMILES
CC(=O)c1ccc2c(ccc3ccccc32)c1- InChIKey
CWILMKDSVMROHT-UHFFFAOYSA-N- Molecular formula
- C16H12O
- Average molar mass
- 220.26 g/mol
- Monoisotopic mass
- 220.088815
Names & identifiers
- Preferred name
- Methyl 2-phenanthryl ketone
- IUPAC
- 1-phenanthren-2-ylethanone
- English name
- 2-Acetylphenanthrene
- Molecular formula
- C16H12O
- Molecular weight
- 220.27
Names & synonyms
2-Acetylphenanthrene5960-69-01-(2-Phenanthryl)ethanoneMethyl 2-phenanthryl ketoneEINECS 227-730-4DTXSID60208282RefChem:157381DTXCID80130773227-730-4CWILMKDSVMROHT-UHFFFAOYSA-NEthanone, 1-(2-phenanthrenyl)-1-phenanthren-2-ylethanone
Show more names
2-ACETYL PHENATHERENE1,6-dimethyl-N-(4-methylphenyl)-4-pyrazolo[3,4-d]pyrimidinamine
1-(phenanthren-2-yl)ethan-1-oneMFCD000011711-(2-Phenanthrenyl)ethanoneNSC 4026401-(phenanthren-2-yl)ethanoneMethyl 2-Phenanthryl Ketone; 1-(2-Phenanthrenyl)ethanone; 2-Acetylphenanthrene;NSC 402640;NSC4026402-Acetylphenanthrene, 98%
Database identifiers
- CAS
5960-69-0- PubChem CID
- 80060
- DTXSID
DTXSID60208282- ChEMBL
CHEMBL1524777- ChEBI
CHEBI:117210- EC Number
- 227-730-4
- Nikkaji
- J81.123H
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Melting point
- 144 · 144-145 °C (lit.)
- Boiling point
- 175 · 175-178 °C(Press: 1.5 Torr)
- Density
- 1.164 · 1.164±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- color
- Yellow to Dark Yellow
- InChI
- 1S/C16H12O/c1-11(17)13-8-9-16-14(10-13)7-6-12-4-2-3-5-15(12)16/h2-10H,1H3
- InChIKey
- CWILMKDSVMROHT-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc2c(ccc3ccccc23)c1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses2-Acetylphenanthrene acts as a reagent in the synthetic preparation of anti-staphylococcal Celecoxib (C251000) derivatives.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 1-(2-phenanthrenyl)ethanone is a member of phenanthrenes.
Related reactions
15 records
Compound notes
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