Butanoinsäure, 2- Bulgaria (3-Nitrophenyl) Methylethyl-Methylen-Säure, 1-Methylethylester
- IUPACName：propan-2-yl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
- CAS Registry Number: 39562-25-9
- Masse moléculaire：277.276
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
- Alle anzeigen
- 1.3 CAS Registry Number
- 39562-25-9
- 1.4 CID
- 2306881
- 1.5 EINECS-Nummer
- 609-720-5
- 1.6 Summenformel
- 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 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. Eigenschaften
- 2.1 Dichte
- 1.229
- 2.2 Schmelzpunkt
- 90-92°C
- 2.3 Siedepunkt
- 404.9 °C at 760 mmHg
- 2.4 Brechungsindex
- 1.564
- 2.5 Blitzpunkt
- 404.9 °C at 760 mmHg
- 2.6 PSA
- 89.19000
- 2.7 logP
- 3.04200
3. 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
5. Synthetischer Weg.
39562-25-9Total: 1 Synthetischer Weg.
7. Computerchemische Daten
- Masse moléculaire: 277.276g/mol
- Summenformel: 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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9. Realisierte Produktinformationen
skype
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