2-(Trifluoromethyl)-1H-benzimidazole

HCID 67560

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 312-73-2
Standard-SMILES: FC(F)(F)c1nc2ccccc2[nH]1
InChIKey: MXFMPTXDHSDMTI-UHFFFAOYSA-N
Summenformel: C8H5F3N2
Durchschnittliche Molmasse: 186,13 g/mol
Monoisotopische Masse: 186,04048282

Überblick

2-(trifluoromethyl)-1H-benzo[d]imidazole is a member of benzimidazoles.

Namen und Bezeichner

Bevorzugter Name: 2-(Trifluoromethyl)-1H-benzimidazole
IUPAC: 2-(trifluoromethyl)-1H-benzimidazole
Englischer Name: 2-(Trifluoromethyl)benzimidazole
Summenformel: C8H5F3N2
Molmasse: 186.13

Namen und Synonyme

312-73-22-(Trifluoromethyl)-1H-benzimidazole2-(trifluoromethyl)-1H-1,3-benzodiazoleDTXSID00185129RefChem:462506DTXCID60107620625-555-12-(Trifluoromethyl)benzimidazole2-(trifluoromethyl)-1H-benzo[d]imidazole1H-Benzimidazole, 2-(trifluoromethyl)-2-Trifluoromethylbenzimidazole2-Trifluoromethyl benzimidazole

Weitere Namen anzeigen

Compound Fr12535RARECHEM AQ NN 00722-Trifluoromethyl-benzimidazo2-trifluoromethyl-benzimidazol3-TRIFLUOROMETHYL BENZIMIDAZOLE2-(trifluoromethyl)-1h-benzimidazol

MFCD00022675BRN 0163420CW4L3FK2452-(Trifluoromethyl)benzoimidazoleBenzimidazole, 2-trifluoromethyl-2-Trifluoromethyl-1H-benzoimidazoleBIDD:GT0492CHEMBL55641

Datenbank-Bezeichner

CAS: 312-73-2
PubChem CID: 67560
DTXSID: DTXSID00185129
ChEMBL: CHEMBL55641
ChEBI: CHEBI:228416
UNII: CW4L3FK245
EC Number: 625-555-1
Nikkaji: J69.238G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 192

Experimentelle und physikochemische Eigenschaften

Solubility>27.9 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 208 · 208-211 °C(lit.)
Siedepunkt: 262.8 · 262.8±40.0 °C(Predicted)
Dichte: 1.3658 · 1.3658 (estimate)
storage temp.: Inert atmosphere,Room Temperature
pka: 9.25 · 9.25±0.10(Predicted)
Wasserlöslichkeit: PRACTICALLY INSOLUBLE
InChI: InChI=1S/C8H5F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
InChIKey: MXFMPTXDHSDMTI-UHFFFAOYSA-N
SMILES: C1(C(F)(F)F)NC2=CC=CC=C2N=1
CAS Datenbank: 312 · 312-73-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Trifluoromethylbenzimidazole(312-73-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H300 (97.5%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.