2,6-Xylylisocyanid

2,6-Dimethylphenyl isocyanide

HCID 76009CAS 2769-71-3

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Grundinformationen

Standard-SMILES: [C-]#[N+]c1c(C)cccc1C
InChIKey: DNJLFZHMJDSJFN-UHFFFAOYSA-N
Summenformel: C9H9N
Durchschnittliche Molmasse: 131,17 g/mol
Monoisotopische Masse: 131,07349929

Überblick

binds to myoglobin

Namen und Bezeichner

Bevorzugter Name: 2,6-Dimethylphenyl isocyanide
IUPAC: 2-isocyano-1,3-dimethylbenzene
Lokaler Name: 2,6-Xylylisocyanid
Englischer Name: 2,6-Dimethylphenyl isocyanide
Summenformel: C9H9N
Molmasse: 131.17

Namen und Synonyme

2,6-Dimethylphenyl isocyanide2769-71-32,6-Dimethylphenylisonitrile2,6-XyleneisonitrileBenzene, 2-isocyano-1,3-dimethyl-TD977ELU5RNSC-1416902,6-xylyl isonitrileDTXSID10182048DIMPI cpdRefChem:833372,6-DIMPI

Weitere Namen anzeigen

HANSA ISN-0083m-xylyl isocyanideRARECHEM AQ BD 00272,6-Xylene isonitrileVIC-M-XYLYL ISOCYANIDE2,6-Dimethylisocyanobenzene

DTXCID20104539220-459-22-isocyano-1,3-dimethylbenzene2,6-Xylyl isocyanide2,6-DimethylphenylisocyanideMFCD000134792-isocyano-1,3-dimethyl-benzenevic.-m-Xylyl isocyanide

Datenbank-Bezeichner

CAS: 2769-71-3
PubChem CID: 76009
DTXSID: DTXSID10182048
UNII: TD977ELU5R
EC Number: 220-459-2
Nikkaji: J1.923.624B、J100.427A

Eigenschaften

Berechnete Struktureigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt: 72 · 72-75 °C
Siedepunkt: 50 · 50-53℃ (0.01 Torr)
storage temp.: 2 · 2-8°C
Aggregatzustand: Crystalline
Wasserlöslichkeit: Insoluble in water.
BRN: 3541909 · 3541909
InChI: 1S/C9H9N/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-2H3
InChIKey: DNJLFZHMJDSJFN-UHFFFAOYSA-N
SMILES: Cc1cccc(C)c1[N+]#[C-]
CAS Datenbank: 2769 · 2769-71-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (13.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P317, P320, P321, P330, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (13.3%)

Sicherheitsdaten

wgk: 3
ridadr: UN2811
hs_code: 2929900090
risk_code: 20/21/22
hazard_code: Xn
safety_code: 22-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden2,6-Dimethylphenyl isocyanide may be employed for the synthesis of homoleptic metallaamidine complex, Mo(η2-Me2NCN-2,6-C6H3)4, via reaction with Mo(NMe2)4.