N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

HCID 11149469

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Grundinformationen

CAS: 90357-53-2
Standard-SMILES: C=C(C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: HHWDZLSGDDXUSM-UHFFFAOYSA-N
Summenformel: C12H9F3N2O
Durchschnittliche Molmasse: 254,21 g/mol
Monoisotopische Masse: 254,06669757

Überblick

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Namen und Bezeichner

Bevorzugter Name: N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
IUPAC: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
Englischer Name: N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methacrylamide
Summenformel: C12H9F3N2O
Molmasse: 254.21

Namen und Synonyme

N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamideN-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamideEC 427-880-2N-(4-Cyano-3-trifluoromethylphenyl)methacrylamideDTXSID20456989N-[4-Cyano-3-trifluoromethylphenyl]methacrylamideN-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methylacrylamideN-(4-cyano-3-(trifluoromethyl)phenyl)-2-methylprop-2-enamideRefChem:828824DTXCID50407808427-880-290357-53-2

Weitere Namen anzeigen

Bicalutamide Impurity 194'-Cyano-3'-trifluoromethylmethacryl anilideN - (4-Cyano-3-trifluoromethylphenyl) methylacrylamide2-Methyl-N-[(4-cyano-3-trifluoromethyl)phenyl]-propenamideN-{[4-cyano-3-(trifluoroMethyl)phenyl]Methyl}prop-2-enaMide

N-(4-cyano-3-(trifluoromethyl)phenyl)methacrylamideN-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methacrylamideN-methacryloyl-4-cyano-3-trifluoromethylanilineN-[4-cyano-3-(trifluoromethyl)phenyl]methacrylamide2-Propenamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-MFCD03411609Bicalutamide Impurity 212-Propenamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-; N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-propenamide; N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide; N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

Datenbank-Bezeichner

CAS: 90357-53-2
PubChem CID: 11149469
DTXSID: DTXSID20456989
UNII: AG285KB3SV
EC Number: 427-880-2
Nikkaji: J1.989.778H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 52,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 18
Formalladung: 0
Komplexität: 394

Experimentelle und physikochemische Eigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt: 137 · 137-139 °C
Siedepunkt: 395.5 · 395.5±42.0 °C(Predicted)
Dichte: 1.28 · 1.28
storage temp.: 2 · 2-8°C
Löslichkeit: Acetonitrile (Slightly), Chloroform (Slightly)
pka: 12.19 · 12.19±0.70(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
Stabilität: Light Sensitive
InChI: InChI=1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18)
InChIKey: HHWDZLSGDDXUSM-UHFFFAOYSA-N
SMILES: C(NC1=CC=C(C#N)C(C(F)(F)F)=C1)(=O)C(C)=C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, P273, P319, P391, and P501 (click each P-code to see the statement)

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)