Cas no 33454-12-5 (Butanedioic acid, mono(4-carboxyphenyl) ester)
33454-12-5 structure
Product Name:Butanedioic acid, mono(4-carboxyphenyl) ester
CAS No:33454-12-5
MF:C11H9O6
MW:237.185563802719
CID:1465055
PubChem ID:71361123
Update Time:2025-04-20
Butanedioic acid, mono(4-carboxyphenyl) ester Chemical and Physical Properties
Names and Identifiers
-
- Butanedioic acid, mono(4-carboxyphenyl) ester
- 4-(4-carboxyphenoxy)-4-oxobutanoate
- DTXSID60784874
- 33454-12-5
-
- Inchi： 1S/C11H10O6/c12-9(13)5-6-10(14)17-8-3-1-7(2-4-8)11(15)16/h1-4H,5-6H2,(H,12,13)(H,15,16)/p-1
- InChI Key： NHNMHQPPPYPHEQ-UHFFFAOYSA-M
- SMILES： O(C(CCC(=O)[O-])=O)C1C=CC(C(=O)O)=CC=1
Computed Properties
- Exact Mass: 237.03987
- Monoisotopic Mass: 237.03991300g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 17
- Rotatable Bond Count: 5
- Complexity: 298
- 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: 1.3
- Topological Polar Surface Area: 104?2
Experimental Properties
- PSA: 103.73
Butanedioic acid, mono(4-carboxyphenyl) ester Related Literature
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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2. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
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Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
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Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
33454-12-5 (Butanedioic acid, mono(4-carboxyphenyl) ester) Related Products
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