2,6-Dimethylbenzonitril

2,6-Dimethylbenzonitrile

HCID 81057CAS 6575-13-9

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Grundinformationen

Standard-SMILES: Cc1cccc(C)c1C#N
InChIKey: QSACPWSIIRFHHR-UHFFFAOYSA-N
Summenformel: C9H9N
Durchschnittliche Molmasse: 131,17 g/mol
Monoisotopische Masse: 131,07349929

Namen und Bezeichner

Bevorzugter Name: 2,6-Dimethylbenzonitrile
IUPAC: 2,6-dimethylbenzonitrile
Lokaler Name: 2,6-Dimethylbenzonitril
Englischer Name: 2,6-DIMETHYLBENZONITRILE
Summenformel: C9H9N
Molmasse: 131.17

Namen und Synonyme

2,6-Dimethylbenzonitrile6575-13-9Benzonitrile, 2,6-dimethyl-UNII-1ZH37S5B0Z1ZH37S5B0ZEINECS 229-503-5NSC 98304NSC-98304DTXSID20215957RefChem:83307DTXCID50138448229-503-5

Weitere Namen anzeigen

2,6-Dimethylbenzoniitrile2,6-Dimethylbenzonitrile,99%Carbonitrile 2,6-dimethylphenoxy

InChI=1/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2HQSACPWSIIRFHHR-UHFFFAOYSA-NMFCD000371662,6-dimethylbenzenecarbonitrile2-Cyano-m-xyleneNSC983042.6-DimethylbenzonitrileNCIOpen2_001819

Datenbank-Bezeichner

CAS: 6575-13-9
PubChem CID: 81057
DTXSID: DTXSID20215957
UNII: 1ZH37S5B0Z
EC Number: 229-503-5
Nikkaji: J225.199J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 143

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 88 · 88-91 °C
Siedepunkt: 93 °C/10mmHg · 93°C/10mmHg(lit.)
Dichte: 1.0111 · 1.0111 (estimate)
Brechungsindex: 1.525 · 1.5250 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
Farbe: Beige
BRN: 1932523 · 1932523
InChI: InChI=1S/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2H3
InChIKey: QSACPWSIIRFHHR-UHFFFAOYSA-N
SMILES: C(#N)C1=C(C)C=CC=C1C
CAS Datenbank: 6575 · 6575-13-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 6 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

ridadr: 3439
hs_code: 29269095
risk_code: 20/21/22
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 36/37/39-26
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Anwendungen

VerwendenThe presence of the cyano group imparts notable chemical reactivity, making 2,6-DIMETHYLBENZONITRILE useful in various organic synthesis applications, including the production of pharmaceuticals and agrochemicals.