化学百科 / Agrochemical Intermediates / Organic Intermediate / Pharmaceutical Intermediates

二-(三-ニトロベンジル)アセチル酢酸イソプロピルエステル

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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名前と識別子
MSDS情報
NMR スペクトル
計算化学データ
実際の製品情報

1. 名前と識別子

1.1 商品名: 二-(三-ニトロベンジル)アセチル酢酸イソプロピルエステル

1.2 シノニム: (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番号: 609-720-5

1.6 分子式: 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 標準的な SMILES: CC(C)OC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)C

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

2. MSDS情報

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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3. NMR スペクトル

13C NMR : Predict

1H NMR : Predict

4. 合成路線

39562-25-9Total: 1 合成路線

542-08-5 80 しいれ業者

99-61-6 327 しいれ業者

39562-25-9 61 しいれ業者

5. 前駆体と製品

上位製品:

99-61-6

542-08-5

6. 計算化学データ

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==