Cas no 116313-86-1 (Benzonitrile,3,4-dihydroxy-5-nitro-)
116313-86-1 structure
Product Name:Benzonitrile,3,4-dihydroxy-5-nitro-
CAS No:116313-86-1
MF:C7H4N2O4
MW:180.117661476135
CID:195856
PubChem ID:5748958
Update Time:2025-04-19
Benzonitrile,3,4-dihydroxy-5-nitro- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile,3,4-dihydroxy-5-nitro-
- 3,4-dihydroxy-5-nitrobenzonitrile
- 3,4-dihydroxy-5-nitro-benzonitrile
- BRN 6480172
- CHEMBL169891
- SCHEMBL4167481
- AKOS006276479
- BDBM50017856
- Benzonitrile, 3,4-dihydroxy-5-nitro-
- AM20020248
- 116313-86-1
- DTXSID20151346
- JRBDMOJXCREXNN-UHFFFAOYSA-N
-
- Inchi： 1S/C7H4N2O4/c8-3-4-1-5(9(12)13)7(11)6(10)2-4/h1-2,10-11H
- InChI Key： JRBDMOJXCREXNN-UHFFFAOYSA-N
- SMILES： OC1C(=CC(C#N)=CC=1[N+](=O)[O-])O
Computed Properties
- Exact Mass: 180.01712
- Monoisotopic Mass: 180.017
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 253
- 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
- Topological Polar Surface Area: 110A^2
- XLogP3: 1.3
Experimental Properties
- Density: 1.69
- Boiling Point: 327.8°C at 760 mmHg
- Flash Point: 152.1°C
- Refractive Index: 1.683
- PSA: 107.39
Benzonitrile,3,4-dihydroxy-5-nitro- Related Literature
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
-
Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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