Cas no 54495-63-5 ( )
structure
Product Name:
CAS No:54495-63-5
MF:C12H6Cl3NO3
MW:318.539940357208
CID:941570
PubChem ID:272941
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 1,2,4-trichloro-5-(2-nitrophenoxy)benzene
- AC1L6SI2
- AC1Q3QTF
- AR-1B5411
- CTK5A1297
- KST-1B5368
- MolPort-005-901-788
- NSC117742
- T0501-8441
- NSC-117742
- DTXSID10297747
- 54495-63-5
- Z31258820
- AKOS034156677
- UPCMLD0ENAT0400-1798:001
-
-
- Inchi： 1S/C12H6Cl3NO3/c13-7-5-9(15)12(6-8(7)14)19-11-4-2-1-3-10(11)16(17)18/h1-6H
- InChI Key： JCXKLTSJTFQHCS-UHFFFAOYSA-N
- SMILES： ClC1C=C(C(=CC=1OC1C=CC=CC=1[N+](=O)[O-])Cl)Cl
Computed Properties
- Exact Mass: 316.94148
- Monoisotopic Mass: 316.941
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 19
- Rotatable Bond Count: 2
- Complexity: 326
- 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: 5.2
- Topological Polar Surface Area: 55?2
Experimental Properties
- Density: 1.533
- Boiling Point: 382.1°C at 760 mmHg
- Flash Point: 184.9°C
- Refractive Index: 1.63
- PSA: 52.37
- LogP: 5.87050
Related Literature
-
Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
-
Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
-
P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
-
5. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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