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CAS 61312-84-3

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CHEMISTRY

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Chemistry

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Also known as: 61312-84-3, 4-nitrobenzyl 3-oxobutanoate, (4-nitrophenyl)methyl 3-oxobutanoate, P-nitrobenzyl acetoacetate, Acetoacetic acid 4-nitrobenzyl ester, Mfcd00799237

Molecular Formula

C₁₁H₁₁NO₅

Molecular Weight

237.21 g/mol

InChI Key

KQPGVCMZXFBYMM-UHFFFAOYSA-N

CAS 61312-84-3

1 2D Structure

CAS 61312-84-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl)methyl 3-oxobutanoate

2.1.2 InChI

InChI=1S/C11H11NO5/c1-8(13)6-11(14)17-7-9-2-4-10(5-3-9)12(15)16/h2-5H,6-7H2,1H3

2.1.3 InChI Key

KQPGVCMZXFBYMM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)CC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 61312-84-3

2. 4-nitrobenzyl 3-oxobutanoate

3. (4-nitrophenyl)methyl 3-oxobutanoate

4. P-nitrobenzyl Acetoacetate

5. Acetoacetic Acid 4-nitrobenzyl Ester

6. Mfcd00799237

7. Butanoic Acid, 3-oxo-, (4-nitrophenyl)methyl Ester

8. 3-trifluoromethylpropionanilide

9. Schembl5765803

10. Dtxsid90375411

11. Amy41282

12. Akos015890400

13. Cs-w012860

14. As-15175

15. Sy036167

16. Db-053836

17. N0875

18. E78113

19. A833153

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₁NO₅
Molecular Weight	237.21 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	89.2
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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