Cas no 53816-91-4 (1,2-Benzenediol, 3,6-dinitro- (9CI))
53816-91-4 structure
Product Name:1,2-Benzenediol, 3,6-dinitro- (9CI)
CAS No:53816-91-4
MF:C6H4N2O6
MW:200.105761528015
CID:375928
PubChem ID:5745359
Update Time:2025-04-19
1,2-Benzenediol, 3,6-dinitro- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzenediol, 3,6-dinitro- (9CI)
- 1,2-Benzenediol,3,6-dinitro-
- 3,6-dinitrobenzene-1,2-diol
- 3,6-Dinitropyrocatechol
- SCHEMBL3083253
- 53816-91-4
- BRN 3140867
- DTXSID90202091
- 1,2-Benzenediol, 3,6-dinitro-
- 3,6-Dinitro-1,2-benzenediol
-
- Inchi： 1S/C6H4N2O6/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14/h1-2,9-10H
- InChI Key： WQVRLADNOSJVJV-UHFFFAOYSA-N
- SMILES： OC1C(=C(C=CC=1[N+](=O)[O-])[N+](=O)[O-])O
Computed Properties
- Exact Mass: 200.00692
- Monoisotopic Mass: 200.006936
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 14
- Rotatable Bond Count: 0
- Complexity: 220
- 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: 1.6
- Topological Polar Surface Area: 132
Experimental Properties
- Density: 1.819
- Boiling Point: 299.7°Cat760mmHg
- Flash Point: 135°C
- Refractive Index: 1.712
- PSA: 126.74
1,2-Benzenediol, 3,6-dinitro- (9CI) Related Literature
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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Sandip Gangadhar Balwe,Yeon Tae Jeong Org. Biomol. Chem., 2018,16, 1287-1296
-
José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
-
Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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