1H-1,2,4-Triazole, 3,5-dimethyl-

HCID 139001CAS 7343-34-2

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Grundinformationen

Standard-SMILES: Cc1n[nH]c(C)n1
InChIKey: XYYXDARQOHWBPO-UHFFFAOYSA-N
Summenformel: C4H7N3
Durchschnittliche Molmasse: 97,12 g/mol
Monoisotopische Masse: 97,06399722

Namen und Bezeichner

Bevorzugter Name: 1H-1,2,4-Triazole, 3,5-dimethyl-
IUPAC: 3,5-dimethyl-1H-1,2,4-triazole
Englischer Name: 3,5-DIMETHYL-4H-1,2,4-TRIAZOLE
Summenformel: C4H7N3
Molmasse: 97.12

Namen und Synonyme

7343-34-23,5-dimethyl-1H-1,2,4-triazole1H-1,2,4-Triazole, 3,5-dimethyl-DTXSID10223662RefChem:437861DTXCID40146153801-261-03,5-dimethyl-4H-1,2,4-triazole3,5-Dimethyl-1,2,4-triazoleMFCD00656686MFCD00825709STK754403

Weitere Namen anzeigen

1122273,5-Dimethyl-1,2,4-triazo...3,5-Dimethyl-1,2,4-triazole >1H-1,2,4-triazole, 3,5-dimethyl-3,5-dimethyl-4H-1,2,4-triazole(SALTDATA: FREE)

AKOS001106176CS-W0113363,5-dimethyl-1-H-[1,2,4]-triazoleEN300-14315F1062-0019Z57161895BCP113103,5-Dimethyl-[1,2,4]TRIAZOLE

Datenbank-Bezeichner

CAS: 7343-34-2
PubChem CID: 139001
DTXSID: DTXSID10223662
EC Number: 801-261-0
Nikkaji: J39.076C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 41,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 64

Physikochemische Eigenschaften

Schmelzpunkt: 139 to · 139.0 to 144.0 °C
Siedepunkt: 260 °C · 260°C(lit.)
Dichte: 1.6446 · 1.6446 (rough estimate)
Brechungsindex: 1.52 · 1.5200 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: solid
pka: 11.02 · 11.02±0.40(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C4H7N3/c1-3-5-4(2)7-6-3/h1-2H3,(H,5,6,7)
InChIKey: XYYXDARQOHWBPO-UHFFFAOYSA-N
SMILES: N1C(C)=NC(C)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 4 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. 4 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3,5-Dimethyl-4H-1,2,4-triazole is an organic building block that can be used as a ligand. It can be employed in photochemical reactions with [M(CO)₆] (M = chromium, molybdenum, and tungsten) to prepare metal complexes. These complexes are stable in the solid state at low temperatures. In solution, the tungsten compound may also be handled in air, but the chromium and molybdenum compounds are slightly sensitive to air in solution. These compounds are soluble in polar solvents such as acetone and chlorinated solvents.