Isopropyl 2-(3-nitrobenzylidene)acetoacetate
- Iupac Name：propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
- CAS No.: 39562-25-9
- Molecular Weight：277.276
- Modify Date.: 2024-03-04 01:44
- Introduction:
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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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(EC#)
- 609-720-5
- 1.6 Molecular Formula
- C14H15NO5 (isomer)
- 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 InChIkey
- 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 Density
- 1.229
- 2.1 Melting point
- 90-92°C
- 2.1 Boiling point
- 404.9 °C at 760 mmHg
- 2.1 Refractive index
- 1.564
- 2.1 Flash Point
- 404.9 °C at 760 mmHg
- 2.1 Precise Quality
- 277.09500
- 2.1 PSA
- 89.19000
- 2.1 logP
- 3.04200
- 2.1 Appearance
- White to Orange to Green powder to crystal
3. Safety and Handling
- 3.1 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 C14H15NO5 and 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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4. 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
6. Synthesis Route
39562-25-9Total: 1 Synthesis Route
8. Computational chemical data
- Molecular Weight: 277.276g/mol
- Molecular Formula: C14H15NO5
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 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==
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