Cas no 13912-71-5 (benzene-1,2,4-tricarboxylic acid-1-methyl ester)
13912-71-5 structure
Product Name:benzene-1,2,4-tricarboxylic acid-1-methyl ester
CAS No:13912-71-5
MF:C10H8O6
MW:224.166923522949
CID:2657778
PubChem ID:21507308
Update Time:2025-04-21
benzene-1,2,4-tricarboxylic acid-1-methyl ester Chemical and Physical Properties
Names and Identifiers
-
- benzene-1,2,4-tricarboxylic acid-1-methyl ester
- 1,2,4-Benzenetricarboxylic acid dihydrogen 1-methyl ester
- Benzol-1,2,4-tricarbonsaeure-1-methylester
- Trimellitsaeure-methylester-(1)
- Trimellitic acid 1-methyl
- 1,2,4-Benzenetricarboxylic acid 1-methyl ester
- 4-methoxycarbonylbenzene-1,3-dicarboxylic acid
- 13912-71-5
- SCHEMBL293610
-
- Inchi： 1S/C10H8O6/c1-16-10(15)6-3-2-5(8(11)12)4-7(6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
- InChI Key： OCOWBXQVZRSXRZ-UHFFFAOYSA-N
- SMILES： O(C)C(C1C=CC(C(=O)O)=CC=1C(=O)O)=O
Computed Properties
- Exact Mass: 224.03200
- Monoisotopic Mass: 224.03208797Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 310
- 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: 0.7
- Topological Polar Surface Area: 101?2
Experimental Properties
- PSA: 100.90000
- LogP: 0.86960
benzene-1,2,4-tricarboxylic acid-1-methyl ester Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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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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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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