4-Nitrophenylacetat
4-Nitrophenyl Acetate
Grundinformationen
- CAS
830-03-5- Standard-SMILES
CC(=O)Oc1ccc([N+](=O)[O-])cc1- InChIKey
QAUUDNIGJSLPSX-UHFFFAOYSA-N- Summenformel
- C8H7NO4
- Durchschnittliche Molmasse
- 181,15 g/mol
- Monoisotopische Masse
- 181,0375077
Überblick
4-nitrophenyl acetate is a phenyl acetate resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid. It is a member of phenyl acetates and a C-nitro compound. It is functionally related to a 4-nitrophenol.
Namen und Bezeichner
- Bevorzugter Name
- 4-Nitrophenyl Acetate
- IUPAC
- (4-nitrophenyl) acetate
- Lokaler Name
- 4-Nitrophenylacetat
- Englischer Name
- 4-Nitrophenyl acetate
- Summenformel
- C8H7NO4
- Molmasse
- 181.15
Namen und Synonyme
4-Nitrophenyl acetate830-03-5p-Acetoxynitrobenzenep-Nitrophenol acetateP-NITROPHENYL ACETATEAcetic acid, 4-nitrophenyl esterAcetic acid p-nitrophenyl esterAcetic acid, p-nitrophenyl esterpara-nitrophenyl acetateNSC-2633I902J0QH9SDTXSID2061191
Weitere Namen anzeigen
4-Nitropheyl acetateNSC 2633p-nitrophenyl4-Nitrophenylacetatp-Acetoxynitrobenzenp-nitrophenolacetateLecithin Impurity 14p-Nitrobenzeneacetate
CHEBI:82635RefChem:100096DTXCID0048341212-593-5(4-nitrophenyl) acetateAcetic acid 4-nitrophenyl esterp-Nitrophenyl acetate (VAN)MFCD00007326
Datenbank-Bezeichner
- CAS
830-03-5- PubChem CID
- 13243
- DTXSID
DTXSID2061191- ChEMBL
CHEMBL40988- ChEBI
CHEBI:82635- UNII
- I902J0QH9S
- EC Number
- 212-593-5
- Nikkaji
- J45.688H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 72,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 203
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.5
Vapor Pressure0.00186 [mmHg]
Physical DescriptionWhite crystalline solid; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 75 · 75-77 °C (lit.)
- Siedepunkt
- 314.24 °C · 314.24°C (rough estimate)
- Dichte
- 1.4283 · 1.4283 (rough estimate)
- Dampfdruck
- 1.28 Pa · 1.28Pa at 20℃
- Brechungsindex
- 1.5468 · 1.5468 (estimate)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- 0.53 g/l · 0.53g/l
- Aggregatzustand
- Powder
- Farbe
- Green
- Wasserlöslichkeit
- Insoluble in water.
- BRN
- 515874 · 515874
- Stabilität
- Stable. Combustible. Incompatible with strong oxidizing agents.
- InChI
- 1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
- InChIKey
- QAUUDNIGJSLPSX-UHFFFAOYSA-N
- SMILES
- [N+](=O)([O-])c1ccc(cc1)OC(=O)C
- LogP
- 1.58 at · 1.58 at 25℃ and pH6.83
- CAS Datenbank
- 830 · 830-03-5(CAS DataBase Reference)
- EPA chemische Informationen
- 4 · Acetic acid, 4-nitrophenyl ester (830-03-5)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H272 (100%): May intensify fire; oxidizer [Danger Oxidizing liquids; Oxidizing solids]
P210, P220, P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P370+P378, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Acetic acid, 4-nitrophenyl ester
Status: Active Update: 12-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17205
Acetic acid, 4-nitrophenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] May cause irritation; [Alfa Aesar MSDS] See Phenyl acetate. See Nitrobenzene.
Hazard Classes and CategoriesOx. Sol. 3 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29153900
- RTECS-Nr.
- AJ1150000
- risk_code
- 11-34
- Toxizität
- LD50 ivn-mus: 180 mg/kg CSLNX* NX#00217
- hazard_code
- F,C
- safety_code
- 24/25-45-36/37/39-26-16
- Speicherklasse
- 5.1B - Oxidizing hazardous materials
- Hazard Classifications
- Eye Dam. 1Ox. Sol. 3Skin Sens. 1
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationAcetic acid, 4-nitrophenyl ester: ACTIVE
Anwendungen
Verwenden4-Nitrophenyl Acetate have been used as a substrate to study for the enzymatic activity of Carbonic Anhydrase III isolated from bovine skeletal muscle.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: An acetate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid.
Zugehörige Reaktionen
18
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