1-N-methyl-4-nitrobenzene-1,2-diamine

HCID 3420025

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 41939-61-1
Standard-SMILES: CNc1ccc([N+](=O)[O-])cc1N
InChIKey: MNIKERWISBANET-UHFFFAOYSA-N
Summenformel: C7H9N3O2
Durchschnittliche Molmasse: 167,17 g/mol
Monoisotopische Masse: 167,06947653

Namen und Bezeichner

Bevorzugter Name: 1-N-methyl-4-nitrobenzene-1,2-diamine
IUPAC: 1-N-methyl-4-nitrobenzene-1,2-diamine
Englischer Name: N1-Methyl-4-nitro-o-phenyldiamin
Summenformel: C7H9N3O2
Molmasse: 167.17

Namen und Synonyme

1-N-methyl-4-nitrobenzene-1,2-diamineRefChem:434722808-144-341939-61-1N1-Methyl-4-nitrobenzene-1,2-diamineN1-Methyl-4-nitro-o-phenyldiaminN1-Methyl-4-nitro-1,2-benzenediamineN'-Methyl-4-nitrophenylene-1,2-diamineMFCD00156607N1-Methyl-4-nitro-benzene-1,2-diamine2-Methylamino-5-nitroanilineN1-Methyl-4-nitro-1,2-phenylenediamine

Weitere Namen anzeigen

Bendamustine Impurity 51N1-Methyl-4-Nitro-O-Phenyliamin2-amino-4-nitro-N1-methylanilineN1-Methyl-4-nitro-o-phenyldiaMineN1-Methyl-4-nitro-2-amino-aniline1-Methyl-4-nitrobenzene-1,2-diaMineN-Methyl-4-nitro-1,2-benzenediamine

N~1~-Methyl-4-nitro-1,2-benzenediamineN~1~-methyl-4-nitrobenzene-1,2-diamineN1-Methyl-4-nitro-o-phenylenediamineN-(2-Amino-4-nitrophenyl)-N-methylamine1,2-benzenediamine, N~1~-methyl-4-nitro-N-Methyl-2-amino-4-nitroanilineQJ2PX975YGSCHEMBL211286

Datenbank-Bezeichner

CAS: 41939-61-1
PubChem CID: 3420025
DTXSID: DTXSID40392330
UNII: QJ2PX975YG
EC Number: 808-144-3
Nikkaji: J89.432J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 83,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 169

Physikochemische Eigenschaften

Schmelzpunkt: 174 · 174-176°
Siedepunkt: 366.8 · 366.8±32.0 °C(Predicted)
Dichte: 1.358 · 1.358±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Ethyl Acetate (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.23 · 4.23±0.10(Predicted)
Farbe: Red Orange to Brown
InChI: InChI=1S/C7H9N3O2/c1-9-7-3-2-5(10(11)12)4-6(7)8/h2-4,9H,8H2,1H3
InChIKey: MNIKERWISBANET-UHFFFAOYSA-N
SMILES: C1(NC)=CC=C([N+]([O-])=O)C=C1N
CAS Datenbank: 41939 · 41939-61-1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.