3-Methyl-2-nitroanisol

3-Methyl-2-nitroanisole

HCID 79291CAS 5345-42-6

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Grundinformationen

Standard-SMILES: COc1cccc(C)c1[N+](=O)[O-]
InChIKey: MGBRGNWARSQECY-UHFFFAOYSA-N
Summenformel: C8H9NO3
Durchschnittliche Molmasse: 167,16 g/mol
Monoisotopische Masse: 167,05824315

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-2-nitroanisole
IUPAC: 1-methoxy-3-methyl-2-nitrobenzene
Lokaler Name: 3-Methyl-2-nitroanisol
Englischer Name: 3-Methyl-2-nitroanisole
Summenformel: C8H9NO3
Molmasse: 167.16

Namen und Synonyme

3-Methyl-2-nitroanisole5345-42-61-Methoxy-3-methyl-2-nitrobenzeneEINECS 226-295-8DTXSID40201615NSC 3040RefChem:503675DTXCID70124106226-295-8InChI=1/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3-Methoxy-2-nitrotoluene2-Nitro-3-methylanisole

Weitere Namen anzeigen

TIMTEC-BB SBB0086162-Nitro-m-metylanisole2-NITRO-3-METHOXYTOLUENEMefenamic Acid Impurity 203-METHYL-2-NITROANISOLE 98%3-Methyl-2-nitroanisole,99%

Benzene, 1-methoxy-3-methyl-2-nitro-MFCD000071793DR52PKJ6CAnisole, 3-methyl-2-nitro-3-Methyl-2-nitroanisole, 99%NSC-30401-Methoxy-3-methyl-2-nitrobenzene #AR-362/43519166

Datenbank-Bezeichner

CAS: 5345-42-6
PubChem CID: 79291
DTXSID: DTXSID40201615
UNII: 3DR52PKJ6C
EC Number: 226-295-8
Nikkaji: J149.997A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 166

Physikochemische Eigenschaften

Schmelzpunkt: 48 · 48-50 °C (lit.)
Siedepunkt: 170 °C · 170 °C / 35mmHg
Dichte: 1.2917 · 1.2917 (rough estimate)
Brechungsindex: 1.557 · 1.5570 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
BRN: 2329690 · 2329690
InChI: 1S/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3
InChIKey: MGBRGNWARSQECY-UHFFFAOYSA-N
SMILES: COc1cccc(C)c1[N+]([O-])=O
CAS Datenbank: 5345 · 5345-42-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (86.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 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.