1-Hydroxy-6-(trifluoromethyl)benzotriazole

HCID 688194CAS 26198-21-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: On1nnc2ccc(C(F)(F)F)cc21
InChIKey: DGIBHCWBCOAPDN-UHFFFAOYSA-N
Summenformel: C7H4F3N3O
Durchschnittliche Molmasse: 203,12 g/mol
Monoisotopische Masse: 203,03064641

Namen und Bezeichner

Bevorzugter Name: 1-Hydroxy-6-(trifluoromethyl)benzotriazole
IUPAC: 1-hydroxy-6-(trifluoromethyl)benzotriazole
Englischer Name: 1-Hydroxy-6-(trifluoromethyl)benzotriazole
Summenformel: C7H4F3N3O
Molmasse: 203.12

Namen und Synonyme

26198-21-01-hydroxy-6-(trifluoromethyl)benzotriazoleDTXSID50350825RefChem:230889DTXCID50301892674-886-86-Trifluoromethylbenzotriazol-1-ol1-hydroxy-6-(trifluoromethyl)-1h-benzotriazole1H-Benzotriazole, 1-hydroxy-6-(trifluoromethyl)-6-(trifluoromethyl)-1H-1,2,3-benzotriazol-1-olMFCD000388066-(Trifluoromethyl)-1H-benzo[d][1,2,3]triazol-1-ol

Weitere Namen anzeigen

F-HOBt6-(TRIFLUORO-METHYL)-HOBT6-TrifluoroMethyl-benzotriazol-1-ol1-Hydro-6-(trifluoromethyl)benzotriazole6-trifluoromethyl-1-hydroxybenzotriazole1-HYDROXY-6-(TRIFLUOROMETHYL)BENZOTRIAZO1-Hydroxy-6-(trifluoromethyl)-1H-benzotriazol1-Hydroxy-6-(trifluoromethyl)benzotriazole>

C7H4F3N3O1-Hydroxy-6-trifluoromethylbenzotriazole1-Hydroxy-6-(trifluoromethyl)benzotriazol6-(Trifluoromethyl)-1H-benzotriazol-1-olMaybridge1_000309MLS000517139SCHEMBL1812769CHEMBL1890890

Datenbank-Bezeichner

CAS: 26198-21-0
PubChem CID: 688194
DTXSID: DTXSID50350825
ChEMBL: CHEMBL1890890
EC Number: 674-886-8
Nikkaji: J87.337C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 50,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 223

Experimentelle und physikochemische Eigenschaften

Solubility8.1 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 143 · 143-145°C
Siedepunkt: 328.6 · 328.6±52.0 °C(Predicted)
Dichte: 1.69 · 1.69±0.1 g/cm3(Predicted)
storage temp.: Store at RT.
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 6.77 · 6.77±0.58(Predicted)
Farbe: White to Light Yellow
Stabilität: Possibly Shock Sensitive
InChI: InChI=1S/C7H4F3N3O/c8-7(9,10)4-1-2-5-6(3-4)13(14)12-11-5/h1-3,14H
InChIKey: DGIBHCWBCOAPDN-UHFFFAOYSA-N
SMILES: N1(O)C2=CC(C(F)(F)F)=CC=C2N=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H240 (92.7%): Heating may cause an explosion [Danger Self-reactive substances and mixtures; Organic peroxides]

P210, P234, P235, P240, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P372+P380+P373, P403, P403+P233, P405, P410, P411, P420, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.