77359-11-6

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as: 77359-11-6, Mono-4-nitrobenzyl malonate, 4-nitrobenzyl hydrogen malonate, 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid, 2-{[(4-nitrophenyl)methyl]oxycarbonyl}acetic acid, Malonic acid mono-4-nitrobenzyl ester

Molecular Formula

C₁₀H₉NO₆

Molecular Weight

239.18 g/mol

InChI Key

RIGFMUNSTCPGNP-UHFFFAOYSA-N

1 2D Structure

77359-11-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid

2.1.2 InChI

InChI=1S/C10H9NO6/c12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,12,13)

2.1.3 InChI Key

RIGFMUNSTCPGNP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1COC(=O)CC(=O)O)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 77359-11-6

2. Mono-4-nitrobenzyl Malonate

3. 4-nitrobenzyl Hydrogen Malonate

4. 3-[(4-nitrophenyl)methoxy]-3-oxopropanoic Acid

5. 2-{[(4-nitrophenyl)methyl]oxycarbonyl}acetic Acid

6. Malonic Acid Mono-4-nitrobenzyl Ester

7. 3-[(4-nitrobenzyl)oxy]-3-oxopropanoic Acid

8. Mfcd00191556

9. Mono P-nitro Benzyl Malonate

10. 3-(4-nitrobenzyloxy)-3-oxopropanoic Acid

11. Schembl1554845

12. Rigfmunstcpgnp-uhfffaoysa-

13. Dtxsid80343841

14. Bcp12998

15. Zinc2528036

16. Akos015890040

17. Malonic Acid 1-(4-nitrobenzyl) Ester

18. Ac-7770

19. Cs-w010295

20. Ds-1204

21. Sy014941

22. Ft-0641645

23. M1177

24. 3-[(4-nitrobenzyl)oxy]-3-oxopropanoic Acid #

25. A839066

26. J-510742

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉NO₆
Molecular Weight	239.18 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	109
Heavy Atom Count	17
Formal Charge	0
Complexity	302
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

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