trans-4-Methoxy-beta-nitrostyrene
Grundinformationen
- CAS
3179-10-0- Standard-SMILES
COc1ccc(/C=C/[N+](=O)[O-])cc1- InChIKey
JKQUXSHVQGBODD-VOTSOKGWSA-N- Summenformel
- C9H9NO3
- Durchschnittliche Molmasse
- 179,17 g/mol
- Monoisotopische Masse
- 179,05824315
Namen und Bezeichner
- Bevorzugter Name
- trans-4-Methoxy-beta-nitrostyrene
- IUPAC
- 1-methoxy-4-[(E)-2-nitroethenyl]benzene
- Englischer Name
- 4-METHOXY-BETA-NITROSTYRENE
- Summenformel
- C9H9NO3
- Molmasse
- 179.17
Namen und Synonyme
5576-97-6trans-4-Methoxy-beta-nitrostyreneRefChem:933274627-574-03179-10-0(E)-1-methoxy-4-(2-nitrovinyl)benzene1-methoxy-4-(2-nitrovinyl)benzene1-Methoxy-4-[(E)-2-nitroethenyl]benzene1-(4-Methoxyphenyl)-2-nitroethylenep-(2-Nitrovinyl)anisole1-(4-methoxyphenyl)-2-nitroethene1-methoxy-4-(2-nitroethenyl)benzene
Weitere Namen anzeigen
AKOS BBS-000066184-Methoxy-nitrostyrene4-METHOXY-B-NITROSTYRENE4-METHOXY-W-NITROSTYRENE4-Methoxy-β-nitrostyrene4-METHOXY-BETA-NITROSTYRENE4'-METHOXY-BETA-NITROSTYRENE4-METHOXY-OMEGA-NITROSTYRENE4-[(E)-2-Nitroethenyl]anisole
2'-Nitro vinyl anisole4-(2-Nitrovinyl)anisole4-Methoxy-ss-nitrostyreneMFCD00024826Anisylidenenitromethane1-methoxy-4-[(E)-2-nitrovinyl]benzeneSCHEMBL4910944-Methoxy-.beta.-nitrostyrene
Datenbank-Bezeichner
- CAS
3179-10-0、5576-97-6
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 55,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 190
Experimentelle und physikochemische Eigenschaften
LogP2.20
Melting Point88 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 86 · 86-88 °C(lit.)
- Siedepunkt
- 317 · 317.0±17.0 °C(Predicted)
- Dichte
- 1.189 · 1.189±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 25 mg/mL, · chloroform: soluble25mg/mL, clear, yellow
- BRN
- 2047935 · 2047935
- InChI
- 1S/C9H9NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3/b7-6+
- InChIKey
- JKQUXSHVQGBODD-VOTSOKGWSA-N
- SMILES
- [H]\C(=C(\[H])[N+]([O-])=O)c1ccc(OC)cc1
- CAS Datenbank
- 5576 · 5576-97-6
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2909309090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm；Extracellular
Anwendungen
Verwendentrans-4-Methoxy-β-nitrostyrene acts as guest molecule and forms guest molecules forming co-crystal phases with the d-form of robust syndiotactic polystyrene (sPS). It may be employed as a Michael acceptor in the synthesis of proline based chiral ionic liquid catalysts with two five-membered unsaturated aza-heterocycles.
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Vorgelagerte Rohstoffe
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