Cas no 70978-47-1 (1-(5-ethyl-2-hydroxy-3-nitrophenyl)propan-1-one)
70978-47-1 structure
Product Name:1-(5-ethyl-2-hydroxy-3-nitrophenyl)propan-1-one
CAS No:70978-47-1
MF:C11H13NO4
MW:223.225223302841
CID:1747863
PubChem ID:13596221
Update Time:2025-04-21
1-(5-ethyl-2-hydroxy-3-nitrophenyl)propan-1-one Chemical and Physical Properties
Names and Identifiers
-
- 1-(5-ethyl-2-hydroxy-3-nitrophenyl)propan-1-one
- AGN-PC-00N84E
- AG-G-77680
- 5'-ETHYL-2'-HYDROXY-3'-NITROPROPIOPHENONE
- 5-Ethyl-2-hydroxy-3-nitro-propiophenon
- CTK5D3285
- DTXSID30544649
- 70978-47-1
- SCHEMBL11069085
-
- Inchi： 1S/C11H13NO4/c1-3-7-5-8(10(13)4-2)11(14)9(6-7)12(15)16/h5-6,14H,3-4H2,1-2H3
- InChI Key： OERXDHSXDFTTGV-UHFFFAOYSA-N
- SMILES： OC1C(=CC(=CC=1C(CC)=O)CC)[N+](=O)[O-]
Computed Properties
- Exact Mass: 223.08400
- Monoisotopic Mass: 223.08445790g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 274
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.9
- Topological Polar Surface Area: 83.1?2
Experimental Properties
- PSA: 83.12000
- LogP: 2.97870
1-(5-ethyl-2-hydroxy-3-nitrophenyl)propan-1-one Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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