Cas no 65308-85-2 (Benzoic acid, 4-methyldinitro-)
65308-85-2 structure
Product Name:Benzoic acid, 4-methyldinitro-
CAS No:65308-85-2
MF:C8H6N2O6
MW:226.143042087555
CID:389161
PubChem ID:71370714
Update Time:2025-04-19
Benzoic acid, 4-methyldinitro- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-methyldinitro-
- 4-methyl-2,3-dinitrobenzoic acid
- DTXSID80793685
- 65308-85-2
-
- Inchi： 1S/C8H6N2O6/c1-4-2-3-5(8(11)12)7(10(15)16)6(4)9(13)14/h2-3H,1H3,(H,11,12)
- InChI Key： WAIJVMCYKMVDHG-UHFFFAOYSA-N
- SMILES： OC(C1C=CC(C)=C(C=1[N+](=O)[O-])[N+](=O)[O-])=O
Computed Properties
- Exact Mass: 226.02258592g/mol
- Monoisotopic Mass: 226.02258592g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 16
- Rotatable Bond Count: 1
- Complexity: 320
- 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: 1.5
- Topological Polar Surface Area: 129?2
Benzoic acid, 4-methyldinitro- Related Literature
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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2. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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