Cas no 65771-97-3 (2-Butenoic acid, 3-methyl-4-phosphono-)
65771-97-3 structure
Product Name:2-Butenoic acid, 3-methyl-4-phosphono-
CAS No:65771-97-3
MF:C5H9O5P
MW:180.095722913742
CID:397309
PubChem ID:54146523
Update Time:2025-04-19
2-Butenoic acid, 3-methyl-4-phosphono- Chemical and Physical Properties
Names and Identifiers
-
- 2-Butenoic acid, 3-methyl-4-phosphono-
- 3-methyl-4-phosphonobut-2-enoic acid
- 65771-97-3
- DTXSID30709332
- 3-methyl-4-phosphono-2-butenoic acid
-
- Inchi： 1S/C5H9O5P/c1-4(2-5(6)7)3-11(8,9)10/h2H,3H2,1H3,(H,6,7)(H2,8,9,10)
- InChI Key： OETMAOGOSNRWQN-UHFFFAOYSA-N
- SMILES： P(CC(=CC(=O)O)C)(=O)(O)O
Computed Properties
- Exact Mass: 180.01877
- Monoisotopic Mass: 180.01876038g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 11
- Rotatable Bond Count: 3
- Complexity: 225
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: -1.2
- Topological Polar Surface Area: 94.8?2
Experimental Properties
- PSA: 94.83
2-Butenoic acid, 3-methyl-4-phosphono- Related Literature
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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