5-Methyl-2-nitroanisol

5-Methyl-2-nitroanisole

HCID 97455

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 38512-82-2
Standard-SMILES: COc1cc(C)ccc1[N+](=O)[O-]
InChIKey: XCOUVPWGTSKINY-UHFFFAOYSA-N
Summenformel: C8H9NO3
Durchschnittliche Molmasse: 167,16 g/mol
Monoisotopische Masse: 167,05824315

Namen und Bezeichner

Bevorzugter Name: 5-Methyl-2-nitroanisole
IUPAC: 2-methoxy-4-methyl-1-nitrobenzene
Lokaler Name: 5-Methyl-2-nitroanisol
Englischer Name: 5-METHYL-2-NITROANISOLE
Summenformel: C8H9NO3
Molmasse: 167.16

Namen und Synonyme

5-Methyl-2-nitroanisole38512-82-22-Methoxy-4-methyl-1-nitrobenzene3-Methoxy-4-nitrotoluene3-Methyl-6-nitroanisoleBenzene, 2-methoxy-4-methyl-1-nitro-2-Methoxy-4-methylnitrobenzeneZJ2GD17DGE2-Nitro-5-methylanisoleEINECS 253-975-1DTXSID80191844NSC-124451

Weitere Namen anzeigen

4-NITRO-3-METHOXYTOLUENE5-Methyl-2-nitroanisole 99%2-Nitro-5-Methylbenzyl Ether2-Methoxy-4-methylnitrobenzene98%

NSC 124451RefChem:103123DTXCID20114335253-975-1InChI=1/C8H9NO3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2HXCOUVPWGTSKINY-UHFFFAOYSA-NMFCD000073672-methoxy-4-methyl-1-nitro-benzene

Datenbank-Bezeichner

CAS: 38512-82-2
PubChem CID: 97455
DTXSID: DTXSID80191844
UNII: ZJ2GD17DGE
EC Number: 253-975-1
Nikkaji: J154.678C

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: 58 · 58-60 °C(lit.)
Siedepunkt: 153 °C · 153 °C(Press: 12 Torr)
Dichte: 1.18 · 1.180±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
BRN: 2092369 · 2092369
InChI: 1S/C8H9NO3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3
InChIKey: XCOUVPWGTSKINY-UHFFFAOYSA-N
SMILES: COc1cc(C)ccc1[N+]([O-])=O
CAS Datenbank: 38512 · 38512-82-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (97.5%): 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 40 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.