Chemische Enzyklopädie / Agrochemical Intermediates / Organic Intermediate / Pharmaceutical Intermediates

Butanoinsäure, 2- Bulgaria (3-Nitrophenyl) Methylethyl-Methylen-Säure, 1-Methylethylester

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.

Mehr anzeigen+

Email Tweet Share

Namen und Bezeichner
SDB-Informationen
NMR Spektrum
Computerchemische Daten
Realisierte Produktinformationen

1. Namen und Bezeichner

1.1 Produktname: Butanoinsäure, 2- Bulgaria (3-Nitrophenyl) Methylethyl-Methylen-Säure, 1-Methylethylester

1.2 Synonyme: (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;

View all

1.3 CAS No.: 39562-25-9

1.4 CID: 2306881

1.5 EINECS: 609-720-5

1.6 Summenformel: 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 InchiKey: KSZOTXZFYCRWQK-JYRVWZFOSA-N

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

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

2. SDB-Informationen

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

Alle anzeigen

3. NMR Spektrum

13C NMR : Predict

1H NMR : Predict

4. Synthetischer Weg.

39562-25-9Total: 1 Synthetischer Weg.

542-08-5 80 Lieferanten

99-61-6 327 Lieferanten

39562-25-9 61 Lieferanten

5. Vorläufer und Produkt

Vorläufer:

99-61-6

542-08-5

6. Computerchemische Daten

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==