3-(Trifluoromethyl)phenylmethanesulfonyl chloride

HCID 2794646CAS 127162-96-3

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Grundinformationen

Standard-SMILES: O=S(=O)(Cl)Cc1cccc(C(F)(F)F)c1
InChIKey: WIGCBGFBBRJTLS-UHFFFAOYSA-N
Summenformel: C8H6ClF3O2S
Durchschnittliche Molmasse: 258,65 g/mol
Monoisotopische Masse: 257,9729128

Namen und Bezeichner

Bevorzugter Name: 3-(Trifluoromethyl)phenylmethanesulfonyl chloride
IUPAC: [3-(trifluoromethyl)phenyl]methanesulfonyl chloride
Englischer Name: 3-Trifluoromethylbenzylsulfonyl chloride
Summenformel: C8H6ClF3O2S
Molmasse: 258.65

Namen und Synonyme

3-(trifluoromethyl)phenylmethanesulfonyl chlorideRefChem:496413674-541-1127162-96-33-Trifluoromethylbenzylsulfonyl chloride[3-(trifluoromethyl)phenyl]methanesulfonyl Chloride(3-(Trifluoromethyl)phenyl)methanesulfonyl chlorideMFCD01631926benzenemethanesulfonyl chloride, 3-(trifluoromethyl)-(3-(Trifluoromethyl)phenyl)methanesulfonylchloride{[3-(trifluoromethyl)phenyl]methylsulfonyl chloride3-Trifluoromethylbenzylsulfonylchloride

Weitere Namen anzeigen

4-TRIFLUOROMETHYLBENZYLSULFONYL CHLORIDEromethyl)phenyl)methanesulfonyl chloride3-trifluoromethylbenzylsulfonyl chloride 97%3-(Trifluoromethyl)benzenemethanesulfonyl chloride([4-(TRIFLUOROMETHYL)PHENYL]METHYL)SULFONYLCHLORIDE(4-TRIFLUOROMETHYL-PHENYL)-METHANESULFONYL CHLORIDE[3-(Trifluoromethyl)phenyl]methanesulphonyl chloride

SCHEMBL682453-(TRIFLUOROMETHYL)BENZYLSULPHONYL CHLORIDE[[3-(TRIFLUOROMETHYL)PHENYL]METHYL]SULFONYLCHLORIDEDTXSID70383291AR2918GEO-02380SBB055017AKOS000132741

Datenbank-Bezeichner

CAS: 127162-96-3
PubChem CID: 2794646
DTXSID: DTXSID70383291
EC Number: 674-541-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 42,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 307

Physikochemische Eigenschaften

Schmelzpunkt: 173 °C · 173 °C
Siedepunkt: 283.18 · 283.180±40.00 °C(Press: 760.00 Torr)(predicted)
Dichte: 1.507 · 1.507±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Flammpunkt: 125 ℃ · 125℃
Aggregatzustand: solid
InChI: InChI=1S/C8H6ClF3O2S/c9-15(13,14)5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
InChIKey: WIGCBGFBBRJTLS-UHFFFAOYSA-N
SMILES: C1(CS(Cl)(=O)=O)=CC=CC(C(F)(F)F)=C1
CAS Datenbank: 127162 · 127162-96-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (97.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.