Grundinformationen
- Standard-SMILES
O=[N+]([O-])c1ccc(Cc2ccncc2)cc1- InChIKey
MNHKUCBXXMFQDM-UHFFFAOYSA-N- Summenformel
- C12H10N2O2
- Durchschnittliche Molmasse
- 214,22 g/mol
- Monoisotopische Masse
- 214,07422756
Überblick
reagent for determination of organophosphorus pesticides spectrophotometrically
Namen und Bezeichner
- Bevorzugter Name
- 4-(4-Nitrobenzyl)pyridine
- IUPAC
- 4-[(4-nitrophenyl)methyl]pyridine
- Lokaler Name
- 4-(4-Nitrobenzyl)pyridin
- Englischer Name
- 4-(4-Nitrobenzyl)pyridine
- Summenformel
- C12H10N2O2
- Molmasse
- 214.22
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
1083-48-3- PubChem CID
- 14129
- DTXSID
DTXSID2061482- ChEMBL
CHEMBL1606980- UNII
- 0Z6GS37N7H
- EC Number
- 214-108-2
- Nikkaji
- J85.712B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 58,7 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 226
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 69 · 69-71 °C (lit.)
- Siedepunkt
- 354.35 °C · 354.35°C (rough estimate)
- Dichte
- 1.2042 · 1.2042 (rough estimate)
- Brechungsindex
- 1.666 · 1.6660 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- Aggregatzustand
- Crystals or Crystalline Powder
- pka
- 5.51 · 5.51±0.10(Predicted)
- Farbe
- Light yellow
- Wasserlöslichkeit
- Soluble in acetone. Insoluble in water.
- BRN
- 170877 · 170877
- InChI
- 1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
- InChIKey
- MNHKUCBXXMFQDM-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(Cc2ccncc2)cc1
- CAS Datenbank
- 1083 · 1083-48-3(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Pyridine, 4-[(4-nitrophenyl)methyl]-(1083-48-3)
- EPA chemische Informationen
- 4 · Pyridine, 4-[(4-nitrophenyl)methyl]- (1083-48-3)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Pyridine, 4-[(4-nitrophenyl)methyl]-
4-(4-Nitrobenzyl) pyridine: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- F
- 10-23
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29333999
- RTECS-Nr.
- UT6360000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 13 - Non Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Colorless, endogenous or exogenous pigment precursors that may be transformed by biological mechanisms into colored compounds; used in biochemical assays and in diagnosis as indicators, especially in the form of enzyme substrates. Synonym: chromogens (not to be confused with pigment-synthesizing bacteria also called chromogens).
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
Verwendung und Herstellung
Anwendungen
Verwenden4-(4-Nitrobenzyl)pyridine is used in tests for alkylating agents1 and in a spectroscopic method for phosgene determination.2
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