2,4,6-Trimethylphenylacetonitril

2,4,6-Trimethylphenylacetonitrile

HCID 520698CAS 34688-71-6

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Grundinformationen

Standard-SMILES: Cc1cc(C)c(CC#N)c(C)c1
InChIKey: SDKQOGSGNPGPRN-UHFFFAOYSA-N
Summenformel: C11H13N
Durchschnittliche Molmasse: 159,23 g/mol
Monoisotopische Masse: 159,10479942

Namen und Bezeichner

Bevorzugter Name: 2,4,6-Trimethylphenylacetonitrile
IUPAC: 2-(2,4,6-trimethylphenyl)acetonitrile
Lokaler Name: 2,4,6-Trimethylphenylacetonitril
Englischer Name: 2,4,6-Trimethylphenylacetonitrile
Summenformel: C11H13N
Molmasse: 159.23

Namen und Synonyme

34688-71-62,4,6-TrimethylphenylacetonitrileBenzeneacetonitrile, 2,4,6-trimethyl-2,4,6-TrimethylbenzeneacetonitrileEINECS 252-151-9AI3-11207DTXSID20188238RefChem:442972DTXCID50110729252-151-92-MesitylacetonitrileMesitylacetonitrile

Weitere Namen anzeigen

Mesitylacetonitrile,98%2,4,6-TRIMETHYL BENZYL CYANIDE2,4,6-Trimethylbenzylcyanide,90%2-(2,4-dimethylphenyl)propanenitrile

2-(2,4,6-trimethylphenyl)acetonitrile2,4,6-Trimethylbenzyl cyanideMFCD00013815(2,4,6-Trimethylphenyl)acetonitrile2-(2,4,6-trimethylphenyl)ethanenitrileMesitylacetonitrile #S8V25LW8YPSCHEMBL1022724

Datenbank-Bezeichner

CAS: 34688-71-6
PubChem CID: 520698
DTXSID: DTXSID20188238
UNII: S8V25LW8YP
EC Number: 252-151-9
Nikkaji: J250.951B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 176

Physikochemische Eigenschaften

Schmelzpunkt: 76 · 76-80 °C(lit.)
Siedepunkt: 120 °C · 120 °C (1 mmHg)
Dichte: 1.0293 · 1.0293 (rough estimate)
Brechungsindex: 1.5466 · 1.5466 (estimate)
Flammpunkt: 120 °C/1mm · 120°C/1mm
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: White to Off-White
BRN: 1942677 · 1942677
InChI: 1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3
InChIKey: SDKQOGSGNPGPRN-UHFFFAOYSA-N
SMILES: Cc1cc(C)c(CC#N)c(C)c1
CAS Datenbank: 34688 · 34688-71-6(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,4,6-Trimethylbenzyl cyanide(34688-71-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29269095
risk_code: 20/21/22
hazard_code: Xn
safety_code: 22-26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,4,6-Trimethylphenylacetonitrile (Mesitylacetonitrile) may be used in the preparation of 2,4,6-trimethyl-,9-phenethylamine hydrochloride. It may also be employed in the synthesis of the following compounds:ethyl mesitylacetateα-mesitylacetoacetonitrilemesitylacetoneβ-hydroxy-a-mesitylacrylonitrileα-mesitylpropionic acidα-mesityl-8-phenylpropionitrile