3-(Trifluoromethyl)benzoylacetonitrile

HCID 520304CAS 27328-86-5

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Grundinformationen

Standard-SMILES: N#CCC(=O)c1cccc(C(F)(F)F)c1
InChIKey: GEPORLBYZLQDOB-UHFFFAOYSA-N
Summenformel: C10H6F3NO
Durchschnittliche Molmasse: 213,16 g/mol
Monoisotopische Masse: 213,0401483

Namen und Bezeichner

Bevorzugter Name: 3-(Trifluoromethyl)benzoylacetonitrile
IUPAC: 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
Englischer Name: 3-(TRIFLUOROMETHYL)BENZOYLACETONITRILE
Summenformel: C10H6F3NO
Molmasse: 213.16

Namen und Synonyme

3-(TRIFLUOROMETHYL)BENZOYLACETONITRILERefChem:496380641-235-427328-86-53-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile3-oxo-3-(3-(trifluoromethyl)phenyl)propanenitrile2-Cyano-3'-(trifluoromethyl)acetophenone3-TrifluoromethylbenzoylacetonitrileMFCD000523153-Oxo-3-(3-trifluoromethyl-phenyl)-propionitrile2-Cyano-3 inverted exclamation mark -(trifluoromethyl)acetophenone3-(Frifluorome

Weitere Namen anzeigen

3-(triflouromethyl)benzoylacetonitrile3-(Trifluoromethyl)benzoylacetonitrile97%3-(Trifluoromethyl)benzoylacetonitrile 97%β-Oxo-3-(trifluoromethyl)benzenepropanenitrileBenzenepropanenitrile, β-oxo-3-(trifluoromethyl)-3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile, 3-(Cyanoacetyl)benzotrifluoride, 3-(2-Cyanoethanoyl)benzotrifluoride

3-(Frifluoromethyl)benzoylacetonitrileMaybridge1_000123MixCom1_000233SCHEMBL139194orb3030886SCHEMBL30951019DTXSID40334311Fr13220

Datenbank-Bezeichner

CAS: 27328-86-5
PubChem CID: 520304
DTXSID: DTXSID40334311
EC Number: 641-235-4
Nikkaji: J1.494.702G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 40,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 289

Physikochemische Eigenschaften

Schmelzpunkt: 60 · 60-62°C
Siedepunkt: 280 · 280.0±40.0 °C(Predicted)
Dichte: 1.296 · 1.296±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Storage temp. -20°C
Löslichkeit: Chloroform (Very Slightly), DMSO (Slightly)
Aggregatzustand: solid
pka: 7.04 · 7.04±0.10(Predicted)
Farbe: Cream to yellow
BRN: 2373428 · 2373428
CAS Datenbank: 27328 · 27328-86-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (20%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (20%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, 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 5 reports by companies from 2 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.