Cas no 847802-80-6 (1,2,4-Benzenetricarboxylic acid, 5-(4-methylbenzoyl)-)
847802-80-6 structure
Product Name:1,2,4-Benzenetricarboxylic acid, 5-(4-methylbenzoyl)-
CAS No:847802-80-6
MF:C17H12O7
MW:328.272985458374
CID:2805879
PubChem ID:12164254
Update Time:2025-04-21
1,2,4-Benzenetricarboxylic acid, 5-(4-methylbenzoyl)- Chemical and Physical Properties
Names and Identifiers
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- 847802-80-6
- 1,2,4-Benzenetricarboxylic acid, 5-(4-methylbenzoyl)-
- DTXSID40478966
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- Inchi： 1S/C17H12O7/c1-8-2-4-9(5-3-8)14(18)10-6-12(16(21)22)13(17(23)24)7-11(10)15(19)20/h2-7H,1H3,(H,19,20)(H,21,22)(H,23,24)
- InChI Key： AWDBXGGSMBRVBQ-UHFFFAOYSA-N
- SMILES： O=C(C1C=CC(C)=CC=1)C1C=C(C(=O)O)C(C(=O)O)=CC=1C(=O)O
Computed Properties
- Exact Mass: 328.05830272Da
- Monoisotopic Mass: 328.05830272Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 24
- Rotatable Bond Count: 5
- Complexity: 533
- 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: 2.2
- Topological Polar Surface Area: 129?2
1,2,4-Benzenetricarboxylic acid, 5-(4-methylbenzoyl)- Related Literature
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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