Cas no 5962-39-0 (Propanoic acid, 2-methyl-3-phosphono-)
5962-39-0 structure
Product Name:Propanoic acid, 2-methyl-3-phosphono-
CAS No:5962-39-0
MF:C4H9O5P
MW:168.085022687912
CID:337999
PubChem ID:14904918
Update Time:2025-04-19
Propanoic acid, 2-methyl-3-phosphono- Chemical and Physical Properties
Names and Identifiers
-
- Propanoic acid, 2-methyl-3-phosphono-
- 2-methyl-3-phosphonopropanoic acid
- SCHEMBL1304832
- 5962-39-0
- DTXSID70565196
-
- Inchi： 1S/C4H9O5P/c1-3(4(5)6)2-10(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)
- InChI Key： NFNJSHKCMHAXJJ-UHFFFAOYSA-N
- SMILES： P(CC(C(=O)O)C)(=O)(O)O
Computed Properties
- Exact Mass: 168.01877
- Monoisotopic Mass: 168.01876038g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 10
- Rotatable Bond Count: 3
- Complexity: 171
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -1.5
- Topological Polar Surface Area: 94.8?2
Experimental Properties
- PSA: 94.83
- LogP: -0.11520
Propanoic acid, 2-methyl-3-phosphono- Related Literature
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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