Cas no 51360-27-1 (Butanoic acid,4-phosphono-2-(phosphonomethyl)-)
51360-27-1 structure
Product Name:Butanoic acid,4-phosphono-2-(phosphonomethyl)-
CAS No:51360-27-1
MF:C5H12O8P2
MW:262.091504096985
CID:373103
PubChem ID:6452423
Update Time:2025-04-19
Butanoic acid,4-phosphono-2-(phosphonomethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid,4-phosphono-2-(phosphonomethyl)-
- 4-phosphono-2-(phosphonomethyl)butanoate
- 4-Ppmb
- DTXSID80965643
- 4-Phosphono-2-(phosphonomethyl)butyric acid
- SCHEMBL6262241
- 51360-27-1
- 4-phosphono-2-(phosphonomethyl)butanoic acid
- Butanoic acid, 4-phosphono-2-(phosphonomethyl)-
-
- Inchi： 1S/C5H12O8P2/c6-5(7)4(3-15(11,12)13)1-2-14(8,9)10/h4H,1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)
- InChI Key： UWPNBLFJHCNZHG-UHFFFAOYSA-N
- SMILES： P(CC(C(=O)O)CCP(=O)(O)O)(=O)(O)O
Computed Properties
- Exact Mass: 262.00076
- Monoisotopic Mass: 262.00074
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 308
- 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
- Surface Charge: -1
- Tautomer Count: nothing
- XLogP3: -2.9
- Topological Polar Surface Area: 152
Experimental Properties
- Density: 1.815
- Boiling Point: 690.3°Cat760mmHg
- Flash Point: 371.3°C
- Refractive Index: 1.559
- PSA: 152.36
- LogP: -1.90200
Butanoic acid,4-phosphono-2-(phosphonomethyl)- Related Literature
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
-
Nduka Ikpo,Jenna C. Flogeras,Francesca M. Kerton Dalton Trans., 2013,42, 8998-9006
-
Ruili Liu,Mengping Gao,Jing Zhang,Zhilian Li,Jinyang Chen,Ping Liu,Dongqing Wu RSC Adv., 2015,5, 24205-24209
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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