6-Nitro-2-toluonitril

6-Nitro-2-toluonitrile

HCID 74669CAS 1885-76-3

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Grundinformationen

Standard-SMILES: Cc1cccc([N+](=O)[O-])c1C#N
InChIKey: BOTPDHNZLRJZOO-UHFFFAOYSA-N
Summenformel: C8H6N2O2
Durchschnittliche Molmasse: 162,15 g/mol
Monoisotopische Masse: 162,04292743

Namen und Bezeichner

Bevorzugter Name: 6-Nitro-2-toluonitrile
IUPAC: 2-methyl-6-nitrobenzonitrile
Lokaler Name: 6-Nitro-2-toluonitril
Englischer Name: 2-Methyl-6-nitrobenzonitrile
Summenformel: C8H6N2O2
Molmasse: 162.15

Namen und Synonyme

2-Methyl-6-nitrobenzonitrile1885-76-36-Nitro-2-toluonitrileBenzonitrile, 2-methyl-6-nitro-GT87Y8H8FYDTXSID90172205EINECS 217-553-0RefChem:544080DTXCID1094696217-553-06-Nitro-o-tolunitrileMFCD00007266

Weitere Namen anzeigen

2-Methyl-6-nitrobenzonitrile>2-Methyl-6-nitrobenzonitrile 98%2-methyl-6-nitro-benzenecarbonitrile2-methyl-6-nitrobenzene-1-carbonitrile2-methyl-6-nitrobenzonitrile(SALTDATA: FREE)2-METHYL-6-NITROBENZONITRILE ISO 9001：2015 REACH

2-Cyano-3-methylnitrobenzene2-Methyl-6-nitro-benzonitrile2-cyano-3-nitrotolueneSCHEMBL700631BOTPDHNZLRJZOO-UHFFFAOYSA-AKOS006222742AE-562/43459835FT-0633895

Datenbank-Bezeichner

CAS: 1885-76-3
PubChem CID: 74669
DTXSID: DTXSID90172205
UNII: GT87Y8H8FY
EC Number: 217-553-0
Nikkaji: J199.708D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 69,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 225

Physikochemische Eigenschaften

Schmelzpunkt: 108 · 108-110 °C (lit.)
Siedepunkt: 326.2 · 326.2±30.0 °C(Predicted)
Dichte: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: Light orange to Yellow to Green
InChI: 1S/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3
InChIKey: BOTPDHNZLRJZOO-UHFFFAOYSA-N
SMILES: Cc1cccc(c1C#N)[N+]([O-])=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2926907090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Methyl-6-nitrobenzonitrile was used in the synthesis of 5-arylthiomethyl-2,4-diaminoquinazolines. It was also used as starting reagent in the microwave assisted synthesis of 8-amino-2-methyl-3,4-dihydroisoquinolin-1-one.