Cas no 7498-52-4 ( )
structure
Product Name:
CAS No:7498-52-4
MF:C11H12N2O5
MW:252.223382949829
CID:980823
PubChem ID:348290
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 1-(2,4,6-trimethyl-3,5-dinitrophenyl)ethanone
- 1-(2,4,6-trimethyl-3,5-dinitro-phenyl)ethanone
- 1-(2,4,6-Trimethyl-3,5-dinitro-phenyl)-aethanon
- 1-(2,4,6-trimethyl-3,5-dinitro-phenyl)-ethanone
- AC1L897X
- AG-G-98608
- CTK5E0823
- NSC407550
- 7498-52-4
- 1-(2,4,6-Trimethyl-3,5-dinitrophenyl)ethan-1-one
- NSC-407550
- DTXSID60324693
-
-
- Inchi： 1S/C11H12N2O5/c1-5-9(8(4)14)6(2)11(13(17)18)7(3)10(5)12(15)16/h1-4H3
- InChI Key： COUIEMPOPBDWSE-UHFFFAOYSA-N
- SMILES： O=C(C)C1C(C)=C(C(C)=C(C=1C)[N+](=O)[O-])[N+](=O)[O-]
Computed Properties
- Exact Mass: 252.07466
- Monoisotopic Mass: 252.075
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 18
- Rotatable Bond Count: 1
- Complexity: 345
- 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: 2.4
- Topological Polar Surface Area: 109?2
Experimental Properties
- Density: 1.303
- Boiling Point: 322.5°C at 760 mmHg
- Flash Point: 136.7°C
- Refractive Index: 1.574
- PSA: 103.35
- LogP: 3.67720
Related Literature
-
Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
-
Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
-
Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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