CAS 41162-19-0

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Also known as: 41162-19-0, Dimethyl 2-oxo-4-phenylbutylphosphonate, 1-dimethoxyphosphoryl-4-phenylbutan-2-one, Phosphonic acid, (2-oxo-4-phenylbutyl)-, dimethyl ester, Dimethyl(2-oxo-4-phenylbutyl)phosphonate, Schembl187684

Molecular Formula

C₁₂H₁₇O₄P

Molecular Weight

256.23 g/mol

InChI Key

ONYIBVIIOCEBIV-UHFFFAOYSA-N

1 2D Structure

CAS 41162-19-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-dimethoxyphosphoryl-4-phenylbutan-2-one

2.1.2 InChI

InChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3

2.1.3 InChI Key

ONYIBVIIOCEBIV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COP(=O)(CC(=O)CCC1=CC=CC=C1)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 41162-19-0

2. Dimethyl 2-oxo-4-phenylbutylphosphonate

3. 1-dimethoxyphosphoryl-4-phenylbutan-2-one

4. Phosphonic Acid, (2-oxo-4-phenylbutyl)-, Dimethyl Ester

5. Dimethyl(2-oxo-4-phenylbutyl)phosphonate

6. Schembl187684

7. Phch2ch2coch2po(ome)2

8. Dtxsid50370063

9. Act03801

10. Amy24740

11. Bcp21712

12. Zinc2576808

13. Mfcd02093040

14. Akos016009822

15. Ac-5956

16. Dimethyl-(2-oxo-4-phenylbutyl)phosphonate

17. Dimethyl (2-oxo-4-phenylbutyl)-phosphonate

18. Cs-0150155

19. Ft-0652507

20. 162d190

21. 2-oxo-4-phenylbutylphosphonic Acid Dimethyl Ester

22. J-520359

23. (2-oxo-4-phenyl-butyl)-phosphonic Acid Dimethyl Ester

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₇O₄P
Molecular Weight	256.23 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	256.08644602 g/mol
Monoisotopic Mass	256.08644602 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	276
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1