Cas no 62591-77-9 ( )
structure
Product Name:
CAS No:62591-77-9
MF:C6H13O5P
MW:196.138183355331
CID:956925
PubChem ID:431492
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
- 1-(1,1-Dimethylethyl) phosphonoacetate diammonium salt
- AC1L8RK3
- Acetic acid, phosphono-, 1-(1,1-dimethylethyl) ester, diammonium salt
- Acetic acid, phosphono-, 1,1-dimethylethyl ester
- AG-G-30095
- CTK2F7341
- tert-butoxycarbonylmethylphosphonic acid
- tert-butyl phosphonoacetate
- SCHEMBL2198384
- CHEMBL3245441
- DTXSID00211634
- 62591-77-9
- KKAWRARRTNILEQ-UHFFFAOYSA-N
- (2-tert-butoxy-2-oxo-ethyl)phosphonic acid
- NSC 294175
-
-
- Inchi： 1S/C6H13O5P/c1-6(2,3)11-5(7)4-12(8,9)10/h4H2,1-3H3,(H2,8,9,10)
- InChI Key： KKAWRARRTNILEQ-UHFFFAOYSA-N
- SMILES： P(CC(=O)OC(C)(C)C)(=O)(O)O
Computed Properties
- Exact Mass: 196.05009
- Monoisotopic Mass: 196.05
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 211
- 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: 83.8?2
Experimental Properties
- Density: 1.305
- Boiling Point: 334.3°C at 760 mmHg
- Flash Point: 156°C
- Refractive Index: 1.464
- PSA: 83.83
- LogP: 0.82970
Related Literature
-
Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
-
Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
-
Eunice Y.-L. Hui,Bhimsen Rout,Yaw Sing Tan,Kok-Ping Chan,Charles W. Johannes Org. Biomol. Chem., 2018,16, 389-392
-
Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
-
Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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