Cas no 26469-89-6 (1,3-Benzenediol, trinitro-)
1,3-Benzenediol, trinitro- structure
Product Name:1,3-Benzenediol, trinitro-
CAS No:26469-89-6
MF:C6H3N3O8
MW:245.103321313858
CID:238360
PubChem ID:23333438
Update Time:2025-04-19
1,3-Benzenediol, trinitro- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzenediol, trinitro-
- 2,4,5-trinitrobenzene-1,3-diol
- 26469-89-6
- SCHEMBL11441634
- Trinitroresorcin
- DTXSID70633026
-
- Inchi： 1S/C6H3N3O8/c10-3-1-2(7(12)13)4(8(14)15)6(11)5(3)9(16)17/h1,10-11H
- InChI Key： UPRARPQURIAAFP-UHFFFAOYSA-N
- SMILES： OC1=C(C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]
Computed Properties
- Exact Mass: 244.99199
- Monoisotopic Mass: 244.99201406g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 17
- Rotatable Bond Count: 0
- Complexity: 343
- 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: 1.8
- Topological Polar Surface Area: 178?2
Experimental Properties
- PSA: 169.88
1,3-Benzenediol, trinitro- Related Literature
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Rui Liu,Wenyuan Zhao,Tonglai Zhang,Li Yang,Zunning Zhou,Shuyuan Qi RSC Adv. 2014 4 39463
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Qian-You Wang,Shan Wang,Xiao Feng,Le Wu,Sheng-Han Zhang,Nan Ding,Wen-Chao Tong,Ming-Rui Zhou,Bo Wang,Li Yang RSC Adv. 2017 7 48161
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Georgii G. Abashev,Olga N. Kazheva,Oleg A. D'yachenko,Victor V. Gritsenko,Aleksei G. Tenishev,Kazukuni Nishimura,Gunzi Saito Mendeleev Commun. 2001 11 125
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Stavros A. Diamantis,Antigoni Margariti,Anastasia D. Pournara,Giannis S. Papaefstathiou,Manolis J. Manos,Theodore Lazarides Inorg. Chem. Front. 2018 5 1493
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Stavros A. Diamantis,Antigoni Margariti,Anastasia D. Pournara,Giannis S. Papaefstathiou,Manolis J. Manos,Theodore Lazarides Inorg. Chem. Front. 2018 5 1493
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