3,5-Bis(trifluormethyl)benzonitril

3,5-Bis(trifluoromethyl)benzonitrile

HCID 96746CAS 27126-93-8

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Grundinformationen

Standard-SMILES: N#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CZKHHAOIHXHOSR-UHFFFAOYSA-N
Summenformel: C9H3F6N
Durchschnittliche Molmasse: 239,12 g/mol
Monoisotopische Masse: 239,01696842

Namen und Bezeichner

Bevorzugter Name: 3,5-Bis(trifluoromethyl)benzonitrile
IUPAC: 3,5-bis(trifluoromethyl)benzonitrile
Lokaler Name: 3,5-Bis(trifluormethyl)benzonitril
Englischer Name: 3,5-Bis(trifluoromethyl)benzonitrile
Summenformel: C9H3F6N
Molmasse: 239.12

Namen und Synonyme

3,5-Bis(trifluoromethyl)benzonitrile27126-93-83,5-di(Trifluoromethyl)benzonitrileBenzonitrile, 3,5-bis(trifluoromethyl)-Bis(3,5-trifluoromethyl)benzonitrile7B2P78CB3EEINECS 248-240-7NSC-883163,5-Bis(trifluoromethyl)-1-cyanobenzeneCZKHHAOIHXHOSR-UHFFFAOYSA-DTXSID80181588NSC 88316

Weitere Namen anzeigen

MBT-CNSELI-001TRIFLUOROMETHYL BENZONITRILE3,5-Bis(trifluoromethly)benzonitrile3,5-Bis(trifluoromethyl)benzonitrile97%3,5-Bis(trifluoromethyl)benzonitrile 97%

RefChem:91385DTXCID20104079248-240-7CZKHHAOIHXHOSR-UHFFFAOYSA-NInChI=1/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3HMFCD000003793,5-bis(trifluoromethyl)benzenecarbonitrileNSC88316

Datenbank-Bezeichner

CAS: 27126-93-8
PubChem CID: 96746
DTXSID: DTXSID80181588
ChEMBL: CHEMBL4641534
UNII: 7B2P78CB3E
EC Number: 248-240-7
Nikkaji: J236.149C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 0
Schwere Atome: 16
Formalladung: 0
Komplexität: 273

Physikochemische Eigenschaften

Schmelzpunkt: 16 °C · 16°C
Siedepunkt: 155 °C · 155 °C
Dichte: 1.42 g/mL · 1.42 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.4175(lit.)
Flammpunkt: 163 °F · 163 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to lump to clear liquid
Farbe: White or Colorless to Almost white or Almost colorless
Wichte: 1.42 · 1.420
BRN: 3552650 · 3552650
InChI: InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
InChIKey: CZKHHAOIHXHOSR-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CAS Datenbank: 27126 · 27126-93-8(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzonitrile, 3,5-bis(trifluoromethyl)-(27126-93-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (11.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (11.8%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 23-26-28-37/39-36/37/39-36/37-36
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3,5-Bis(trifluoromethyl)benzonitrile is a pharmaceutical intermediate compound used in the preparation of Selinexor, a selective nuclear output inhibitor approved for the treatment of relapsed or refractory diffuse large B-cell lymphoma (DLBCL) and multiple myeloma.