1,1,1-Trifluoro-N-phenylmethanesulfonamide

HCID 68012CAS 456-64-4

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Grundinformationen

Standard-SMILES: O=S(=O)(Nc1ccccc1)C(F)(F)F
InChIKey: OXDSKEQSEGDAFN-UHFFFAOYSA-N
Summenformel: C7H6F3NO2S
Durchschnittliche Molmasse: 225,19 g/mol
Monoisotopische Masse: 225,00713409

Namen und Bezeichner

Bevorzugter Name: 1,1,1-Trifluoro-N-phenylmethanesulfonamide
IUPAC: 1,1,1-trifluoro-N-phenylmethanesulfonamide
Englischer Name: trifluoromethanesulfonanilide
Summenformel: C7H6F3NO2S
Molmasse: 225.19

Namen und Synonyme

1,1,1-trifluoro-n-phenylmethanesulfonamide456-64-4TrifluoromethanesulfonanilideN-PhenyltriflamideN-Phenyl-1,1,1-trifluoromethanesulfonamide9VYX7S52FKDTXSID20196570RefChem:899590DTXCID60119061805-920-3MFCD00521820Phenyltriflamide

Weitere Namen anzeigen

Trifluoromethanesulfonaniline1,1,1-Trifluoromethanesulfonanilide1,1,1-trifluoro-N-phenylmethylsulfonyl

N-PhenyltrifluoromethanesulfonamideMethanesulfonamide, 1,1,1-trifluoro-N-phenyl-SCHEMBL2161851,1,1-Trifluoro-N-phenyl-methanesulfonamideMethanesulfonamide, N-phenyl-1,1,1-trifluoro-HMS1784H08N-[(Trifluoromethyl)sulfonyl]anilineN-Phenyl(trifluoromethane)sulfonamide

Datenbank-Bezeichner

CAS: 456-64-4
PubChem CID: 68012
DTXSID: DTXSID20196570
ChEMBL: CHEMBL286402
UNII: 9VYX7S52FK
EC Number: 805-920-3
Nikkaji: J549.712D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 54,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 274

Experimentelle und physikochemische Eigenschaften

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physikochemische Eigenschaften

Schmelzpunkt: 65 · 65-66℃
Siedepunkt: 233.5 · 233.5±50.0 °C(Predicted)
Dichte: 1.539 · 1.539±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.35 · 4.35±0.10(Predicted)
Farbe: White to Almost white

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311+H331 (16.7%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, 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 6 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.