3,5-Bis(trifluoromethyl)phenyl isothiocyanate

HCID 2733395

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Grundinformationen

CAS: 23165-29-9
Standard-SMILES: FC(F)(F)c1cc(N=C=S)cc(C(F)(F)F)c1
InChIKey: FXOSSGVJGGNASE-UHFFFAOYSA-N
Summenformel: C9H3F6NS
Durchschnittliche Molmasse: 271,18 g/mol
Monoisotopische Masse: 270,98903942

Namen und Bezeichner

Bevorzugter Name: 3,5-Bis(trifluoromethyl)phenyl isothiocyanate
IUPAC: 1-isothiocyanato-3,5-bis(trifluoromethyl)benzene
Englischer Name: 3,5-Bis(trifluoromethyl)phenyl isothiocyanate
Summenformel: C9H3F6NS
Molmasse: 271.18

Namen und Synonyme

23165-29-93,5-Bis(trifluoromethyl)phenyl isothiocyanateDTXSID10369892RefChem:486559DTXCID10320928629-347-11-isothiocyanato-3,5-bis(trifluoromethyl)benzeneBenzene, 1-isothiocyanato-3,5-bis(trifluoromethyl)-3,5-bis(trifluoromethyl)phenylisothiocyanateMFCD00040838Isothiocyanic Acid 3,5-Bis(trifluoromethyl)phenyl Ester3,5-Bis(trifuoromethyl)phenyl isothiocyanate

Weitere Namen anzeigen

3,5-Di(trifluor3,5-Trifluoromethylphenyl isothiocyanate3,5-BIS(TRIFLUOROMETHYL)PHENYL ISOTHIOCYATE3,5-DI(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE3,5-Di(trifluoromethyl)phenyl isothiocyate, 99%3,5-Bis(trifluoromethyl)phenylisothiocyanate97%3,5-Bis(trifluoromethyl)phenylIsothiocyanate>

SCHEMBL1019463CHEMBL4647578CS-B0726CL8852SBB068794AKOS0159175163,5-bistrifluoromethylphenylisothiocyanateAS-18794

Datenbank-Bezeichner

CAS: 23165-29-9
PubChem CID: 2733395
DTXSID: DTXSID10369892
ChEMBL: CHEMBL4647578
EC Number: 629-347-1
Nikkaji: J2.344.379A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,7
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 1
Schwere Atome: 17
Formalladung: 0
Komplexität: 294

Physikochemische Eigenschaften

Schmelzpunkt: 160 ℃ · 160℃
Siedepunkt: 63 °C1.5 · 63 °C1.5 mm Hg(lit.)
Dichte: 1.485 g/mL · 1.485 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.5(lit.)
Flammpunkt: 228 °F · 228 °F
storage temp.: 2 · Storage temp. 2-8°C
Aggregatzustand: Liquid
Farbe: Clear yellow
Wichte: 1.485 · 1.485
Wasserlöslichkeit: Hydrolyzes in water.
BRN: 2990816 · 2990816
InChI: InChI=1S/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
InChIKey: FXOSSGVJGGNASE-UHFFFAOYSA-N
SMILES: C1(N=C=S)=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CAS Datenbank: 23165 · 23165-29-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (16%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (16%)

Sicherheitsdaten

wgk: 3
ridadr: 2810
hs_code: 29309090
risk_code: 34
hazard_code: C,T,Xi
hazard_note: Toxic
safety_code: 22-26-27-36/37/39-45
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3,5-Bis(trifluoromethyl)phenyl isothiocyanate has been employed for the following studies:Chemical derivatization of amino-functionalized model surfaces, amino thiolate on Au, amino siloxane on Si, and polyethylene (PE) foils and films.Chemical derivatization of self assembled monolayers of ω-amino-4,4′-terphenyl substituted alkanethiols.Synthesis of ethylene-linked sulfonimidoyl-containing thioureas.Preparation of pyrrolidine-2-carboxylic acid-{2-[3-(3,5-bistrifluoromethylphenyl)thioureido]phenyl}-amide.