4-Methoxy-2-nitrobenzaldehyde

HCID 357691CAS 22996-21-0

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Grundinformationen

Standard-SMILES: COc1ccc(C=O)c([N+](=O)[O-])c1
InChIKey: KLTDQLIGNSBZPO-UHFFFAOYSA-N
Summenformel: C8H7NO4
Durchschnittliche Molmasse: 181,15 g/mol
Monoisotopische Masse: 181,0375077

Namen und Bezeichner

Bevorzugter Name: 4-Methoxy-2-nitrobenzaldehyde
IUPAC: 4-methoxy-2-nitrobenzaldehyde
Englischer Name: 4-METHOXY-2-NITRO-BENZALDEHYDE
Summenformel: C8H7NO4
Molmasse: 181.15

Namen und Synonyme

4-methoxy-2-nitrobenzaldehyde22996-21-0DTXSID30326801RefChem:99579DTXCID20277914685-569-94-Methoxy-2-nitro-benzaldehydeMFCD00024254BENZALDEHYDE, 4-METHOXY-2-NITRO-2-NITRO-4-METHOXYBENZALDEHYDE4-Mehtyl-2-Nitro-BenzaldehydeNSC617208

Weitere Namen anzeigen

4-METHOXY-2-NITRO-BENZALDEHYDE ISO 9001：2015 REACH4-Formyl-3-nitroanisole, 2-Formyl-5-methoxynitrobenzene

4-Methoxy-2-nitrobenzaL2-nitro-4-methoxy benzaldehydeSCHEMBL1572278CHEMBL1994608CL8363SBB052192AKOS005257256AB01428

Datenbank-Bezeichner

CAS: 22996-21-0
PubChem CID: 357691
DTXSID: DTXSID30326801
ChEMBL: CHEMBL1994608
EC Number: 685-569-9
Nikkaji: J2.363.174A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 72,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 201

Physikochemische Eigenschaften

Schmelzpunkt: 95.5 · 95.5-96 °C(Solv: chloroform (67-66-3); ligroine (8032-32-4))
Siedepunkt: 354.7 · 354.7±27.0 °C(Predicted)
Dichte: 1.322 · 1.322±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder
Farbe: Yellow
CAS Datenbank: 22996 · 22996-21-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Sicherheitsdaten

hs_code: 2913000090
hazard_code: Xi

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Methoxy-2-nitrobenzaldehyde is soluble in both water and ethanol. Its uses include the study of enzyme inhibition and regulation of gene expression. As an inhibitor of drug-metabolizing enzymes, it binds to the active site of the enzyme and impedes its catalytic function. In addition, it is an important tool for studying the regulation of gene expression.