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Isopropyl 2-(3-nitrobenzylidene)acetoacetate

CAS：39562-25-9
MW:277.276
MF：C14H15NO5

Isopropyl 2-(3-nitrobenzylidene)acetoacetate, with the chemical formula C13H13NO5 and CAS registry number 39562-25-9, is a compound known for its applications in organic synthesis. This compound is a yellow solid, also referred to as Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate. It contains a nitrobenzylidene group, which imparts a characteristic yellow color to the compound. Isopropyl 2-(3-nitrobenzylidene)acetoacetate is commonly used as a starting material for the synthesis of various pharmaceuticals and agrochemicals. It serves as a versatile building block for the introduction of the nitrobenzylidene moiety into different molecules, enabling the development of new compounds with desired properties.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Isopropyl 2-(3-nitrobenzylidene)acetoacetate

1.2 Synonyms: (E)-ISOPROPYL 2-(3-NITROBENZYLIDENE)-3-OXOBUTANOATE; 1-Methylethyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate; 2- (3- nitro benzylidene) isopropyl acetoacetate; 2-(3-Nitrobenzylidene)-3-oxobutanoic Acid Isopropyl Ester; 2-(3-Nitrobenzylidene)-3-oxobutyric acid isopropyl ester; 2-(3-Nitrobenzylidene)acetoacetic acid isopropyl ester; Butanoic acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, 1-methylethyl ester; Butanoic acid, 2-[[3-(dihydroxyamino)phenyl]methylene]-3-oxo-, 1-methylethyl ester, (2Z)-; Isopropyl (2Z)-2-[3-(dihydroxyamino)benzylidene]-3-oxobutanoate; Isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate; Isopropyl 2-(3-Nitrobenzylidene)acetoacetate; Isopropyl 2-(m-nitrobenzylidene)acetoacetate; ISOPROPYL 2-(M-NITROBENZYLIDENE)-ACETOACETATE; Isopropyl-2-(3-Nitrobenzolidene)Acetoacetate; MFCD01234175;

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1.3 CAS No.: 39562-25-9

1.4 CID: 2306881

1.5 EINECS: 609-720-5

1.6 Molecular Formula: C14H15NO5

1.7 Inchi: InChI=1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8-

1.8 InChkey: KSZOTXZFYCRWQK-JYRVWZFOSA-N

1.9 Canonical Smiles: CC(C)OC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)C

1.10 Isomers Smiles: CC(C)OC(=O)/C(=C\C1=CC(=CC=C1)[N+](=O)[O-])/C(=O)C

2. Properties

2.1 Appearance: White to Orange to Green powder to crystal

3. Use and Manufacturing

3.1 Description

Isopropyl 2-(3-nitrobenzylidene)acetoacetate, with the chemical formula C13H13NO5, has the CAS number 39562-25-9. It is a chemical compound that appears as a solid with a specific color and odor information is not available. The basic structure of Isopropyl 2-(3-nitrobenzylidene)acetoacetate consists of an isopropyl group, a 2-(3-nitrobenzylidene) group, and an acetoacetate group. This compound is soluble in organic solvents but its solubility in water is not available. Safety information for Isopropyl 2-(3-nitrobenzylidene)acetoacetate is not available.

Applicable Fields

The applicable fields of Isopropyl 2-(3-nitrobenzylidene)acetoacetate are not available.

Storage

ConditionsStore in a cool and dry place.

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4. Safety and Handling

4.1 Specification

The CAS register number of Isopropyl 2-(3-nitrobenzylidene)acetoacetate is 39562-25-9. It also can be called as Butanoic acid,2-[(3-nitrophenyl)methylene]-3-oxo-, 1-methylethyl ester and the systematic name about this chemical is propan-2-yl (2E)-2-(3-nitrobenzylidene)-3-oxobutanoate. The molecular formula about this chemical is C₁₄H₁₅NO₅and molecular weight is 277.27.

Physical properties about Isopropyl 2-(3-nitrobenzylidene)acetoacetate are: (1)ACD/LogP: 2.46; (2)#H bond acceptors: 6; (3)#Freely Rotating Bonds: 6; (4)Polar Surface Area: 89.19Å²; (5)Index of Refraction: 1.564; (6)Molar Refractivity: 73.45 cm³; (7)Molar Volume: 225.5 cm³; (8)Polarizability: 29.12x10^-24cm³; (9)Surface Tension: 46.1 dyne/cm; (10)Enthalpy of Vaporization: 65.64 kJ/mol; (11)Boiling Point: 404.9 °C at 760 mmHg; (12)Vapour Pressure: 9.11E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(\C=C(/C(=O)C)C(=O)OC(C)C)ccc1
(2)InChI: InChI=1/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8+
(3)InChIKey: KSZOTXZFYCRWQK-MDWZMJQEBP
(4)Std. InChI: InChI=1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8+
(5)Std. InChIKey: KSZOTXZFYCRWQK-MDWZMJQESA-N

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

7. Synthesis Route

39562-25-9Total: 1 Synthesis Route

542-08-5 80 Suppliers

99-61-6 327 Suppliers

39562-25-9 61 Suppliers

8. Precursor and Product

precursor:

99-61-6

542-08-5

9. Computed Properties

Molecular Weight：277.276g/mol
Molecular Formula：C₁₄H₁₅NO₅
Compound Is Canonicalized：True
XLogP3-AA：277.09502258
Monoisotopic Mass：277.09502258
Complexity：422
Rotatable Bond Count：5
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：89.2
Heavy Atom Count：：20
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：1
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEAAAADByhmAIyyIAQRACJAqTSSwCCAAAgAgAoiAEAZMoIJDaIsZGCMABkoAAI6YcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==