4-[(Trifluormethyl)thio]anilin

4-((Trifluoromethyl)thio)aniline

HCID 123054CAS 372-16-7

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Grundinformationen

Standard-SMILES: Nc1ccc(SC(F)(F)F)cc1
InChIKey: OHHHTUXVBNGOGI-UHFFFAOYSA-N
Summenformel: C7H6F3NS
Durchschnittliche Molmasse: 193,19 g/mol
Monoisotopische Masse: 193,01730485

Namen und Bezeichner

Bevorzugter Name: 4-((Trifluoromethyl)thio)aniline
IUPAC: 4-(trifluoromethylsulfanyl)aniline
Lokaler Name: 4-[(Trifluormethyl)thio]anilin
Englischer Name: 4-(Trifluoromethylthio)aniline
Summenformel: C7H6F3NS
Molmasse: 193.19

Namen und Synonyme

372-16-74-((Trifluoromethyl)thio)aniline4-[(trifluoromethyl)thio]anilineEINECS 206-744-44-[(Trifluoromethyl)thio]benzenamineDTXSID901906814-((Trifluoromethyl)thio)benzenamineRefChem:510001DTXCID30113172206-744-44-(Trifluoromethylthio)aniline4-Aminophenyl trifluoromethyl sulfide

Weitere Namen anzeigen

BUTTPARK 44\10-22IFLAB-BB F1902-0003Pirtobrutinib Impurity 10P-trifluoromethylthioaniline4-(TRIFLUOROMETHYLTHIO)ANILINE 99%4-(Trifluoromethylthio)aniline,95%

4-(trifluoromethylsulfanyl)anilineTrifluoromethylthio)aniline4-[(trifluoromethyl)sulfanyl]aniline4-Aminophenyl trifluoromethyl sulphideMFCD00040926Benzenamine, 4-[(trifluoromethyl)thio]-Enamine_005547HMS1409M03

Datenbank-Bezeichner

CAS: 372-16-7
PubChem CID: 123054
DTXSID: DTXSID90190681
ChEMBL: CHEMBL1459133
UNII: M8Z2B45K43
EC Number: 206-744-4
Nikkaji: J213.564G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 51,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 140

Experimentelle und physikochemische Eigenschaften

Solubility6 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Siedepunkt: 102 · 102-103 °C/8 mmHg (lit.)
Dichte: 1.351 g/mL · 1.351 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.528(lit.)
Flammpunkt: 224 °F · 224 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: Liquid
pka: 2.79 · 2.79±0.10(Predicted)
Wichte: 1.351 · 1.351
Farbe: Clear colorless to yellow
Wasserlöslichkeit: insoluble
BRN: 2208859 · 2208859
InChI: InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKey: OHHHTUXVBNGOGI-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(SC(F)(F)F)C=C1
CAS Datenbank: 372 · 372-16-7(CAS DataBase Reference)
NIST chemische Informationen: 4 · Benzenamine, 4-[(trifluoromethyl)thio]-(372-16-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

Sicherheitsdaten

wgk: 3
ridadr: UN2810
hs_code: 29309090
risk_code: 20/21/22
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 36-36/37
hazard_class: 6.1
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral