Cas no 94200-70-1 (Phenol,4-(3-chloro-2,4,6-trinitrophenoxy)-)
94200-70-1 structure
Product Name:Phenol,4-(3-chloro-2,4,6-trinitrophenoxy)-
CAS No:94200-70-1
MF:C12H6ClN3O8
MW:355.644341945648
CID:808600
PubChem ID:3023960
Update Time:2025-04-19
Phenol,4-(3-chloro-2,4,6-trinitrophenoxy)- Chemical and Physical Properties
Names and Identifiers
-
- Phenol,4-(3-chloro-2,4,6-trinitrophenoxy)-
- 4-(3-chloro-2,4,6-trinitrophenoxy)phenol
- UNII-5SM77D9WWB
- PHENOL, 4-(3-CHLORO-2,4,6-TRINITROPHENOXY)-
- DTXSID50240994
- EINECS 303-549-7
- 94200-70-1
- 5SM77D9WWB
- NS00040239
-
- Inchi： 1S/C12H6ClN3O8/c13-10-8(14(18)19)5-9(15(20)21)12(11(10)16(22)23)24-7-3-1-6(17)2-4-7/h1-5,17H
- InChI Key： CXUNQKQBOXFIIE-UHFFFAOYSA-N
- SMILES： ClC1=C(C=C(C(=C1[N+](=O)[O-])OC1C=CC(=CC=1)O)[N+](=O)[O-])[N+](=O)[O-]
Computed Properties
- Exact Mass: 354.9843419g/mol
- Monoisotopic Mass: 354.9843419g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 24
- Rotatable Bond Count: 2
- Complexity: 496
- 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
- Surface Charge: 0
- Tautomer Count: 2
- XLogP3: 3.2
- Topological Polar Surface Area: 167?2
Experimental Properties
- Density: 1.727
- Boiling Point: 459.9°Cat760mmHg
- Flash Point: 231.9°C
- Refractive Index: 1.694
Phenol,4-(3-chloro-2,4,6-trinitrophenoxy)- Related Literature
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Yuan-Jun Tong,Lu-Dan Yu,Lu-Lu Wu,Shu-Ping Cao,Ru-Ping Liang,Li Zhang,Xing-Hua Xia,Jian-Ding Qiu Chem. Commun., 2018,54, 7487-7490
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Xiuxia Yang,Lei Zhao,Zhichao Liu,Shuyu Tian,Hao Zhang,Xuhui Xu,Jianbei Qiu,Xue Yu Phys. Chem. Chem. Phys., 2020,22, 16294-16300
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Rongyan Guo,Tao Li,Shuie Shi J. Mater. Chem. C, 2019,7, 5148-5154
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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