CAS 626-35-7

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Also known as: 626-35-7, Ethyl 2-nitroacetate, Nitroacetic acid ethyl ester, Acetic acid, nitro-, ethyl ester, Ethylnitroacetate, Nitro ethyl acetate

Molecular Formula

C₄H₇NO₄

Molecular Weight

133.10 g/mol

InChI Key

FTKASJMIPSSXBP-UHFFFAOYSA-N

1 2D Structure

CAS 626-35-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-nitroacetate

2.1.2 InChI

InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3

2.1.3 InChI Key

FTKASJMIPSSXBP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C[N+](=O)[O-]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Nitroacetic Acid Ethyl Ester

2. Nitroacetic Acid Ethyl Ester, Ammonium Salt

3. Nitroacetic Acid Ethyl Ester, Ion (1-)

2.2.2 Depositor-Supplied Synonyms

1. 626-35-7

2. Ethyl 2-nitroacetate

3. Nitroacetic Acid Ethyl Ester

4. Acetic Acid, Nitro-, Ethyl Ester

5. Ethylnitroacetate

6. Nitro Ethyl Acetate

7. Mfcd00007403

8. Einecs 210-944-7

9. Nsc 42302

10. Brn 1210027

11. Ethyinitroacetate

12. Ethyl-2-nitroacetate

13. Ethyl Nitroacetate, 97%

14. Nitro-acetic Acid Ethyl Ester

15. Schembl430228

16. 2-nitro-acetic Acid Ethyl Ester

17. Dtxsid9060817

18. Schembl12102595

19. Ftkasjmipssxbp-uhfffaoysa-

20. Nsc42302

21. Zinc1675129

22. Acetic Acid, 2-nitro-, Ethyl Ester

23. Bbl011138

24. Nsc-42302

25. Stk802449

26. Akos005146541

27. Gs-3382

28. Pb43183

29. Wt81352

30. Ac-32036

31. Bp-13434

32. Db-054225

33. Cs-0000037

34. Ft-0632639

35. N0657

36. W-104977

37. F0001-1681

38. Z1245633097

39. 5-[1-hydroxy-2-(1-methylethylamino)ethyl]benzene-1,3-diol

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₇NO₄
Molecular Weight	133.10 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	133.03750770 g/mol
Monoisotopic Mass	133.03750770 g/mol
Topological Polar Surface Area	72.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	116
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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