Cas no 61837-53-4 (1,2,4-Benzenetricarboxylic acid, 5-nitro-)
61837-53-4 structure
Product Name:1,2,4-Benzenetricarboxylic acid, 5-nitro-
CAS No:61837-53-4
MF:C9H5NO8
MW:255.137902975082
CID:464980
PubChem ID:16638232
Update Time:2025-04-19
1,2,4-Benzenetricarboxylic acid, 5-nitro- Chemical and Physical Properties
Names and Identifiers
-
- 1,2,4-Benzenetricarboxylic acid, 5-nitro-
- 5-nitrobenzene-1,2,4-tricarboxylic acid
- SCHEMBL11241523
- 61837-53-4
- DTXSID30586261
- AKOS000278160
-
- Inchi： 1S/C9H5NO8/c11-7(12)3-1-5(9(15)16)6(10(17)18)2-4(3)8(13)14/h1-2H,(H,11,12)(H,13,14)(H,15,16)
- InChI Key： KIJSTVJEIVFGEV-UHFFFAOYSA-N
- SMILES： OC(C1C=C(C(=O)O)C(=CC=1C(=O)O)[N+](=O)[O-])=O
Computed Properties
- Exact Mass: 255.00145
- Monoisotopic Mass: 255.00151612g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 18
- Rotatable Bond Count: 3
- Complexity: 400
- 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: 0.3
- Topological Polar Surface Area: 158?2
Experimental Properties
- PSA: 155.04
1,2,4-Benzenetricarboxylic acid, 5-nitro- Related Literature
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
-
Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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Patricia A. A. M. Vaz,Jo?o Rocha,Artur M. S. Silva New J. Chem., 2016,40, 8198-8201
61837-53-4 (1,2,4-Benzenetricarboxylic acid, 5-nitro-) Related Products
- 610-36-6(4-Amino-2-nitrobenzoic acid)
- 21606-04-2(Methyl 3-Nitrophthalate)
- 3113-71-1(3-Methyl-4-nitrobenzoic acid)
- 3113-72-2(5-Methyl-2-nitrobenzoic acid)
- 96-98-0(4-Methyl-3-nitrobenzoic acid)
- 16533-71-4(3,5-Dinitro-4-methylbenzoic Acid)
- 603-11-2(3-Nitrophthalic acid)
- 610-29-7(2-nitrobenzene-1,4-dicarboxylic acid)
- 1975-50-4(2-Methyl-3-nitrobenzoic acid)
- 552-16-9(2-Nitrobenzoic acid)
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