p-Fluorobenzoylacetonitrile

HCID 2783172CAS 4640-67-9

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Grundinformationen

Standard-SMILES: N#CCC(=O)c1ccc(F)cc1
InChIKey: LOJBBLDAJBJVBZ-UHFFFAOYSA-N
Summenformel: C9H6FNO
Durchschnittliche Molmasse: 163,15 g/mol
Monoisotopische Masse: 163,04334203

Namen und Bezeichner

Bevorzugter Name: p-Fluorobenzoylacetonitrile
IUPAC: 3-(4-fluorophenyl)-3-oxopropanenitrile
Englischer Name: 4-Fluorobenzoylacetonitrile
Summenformel: C9H6FNO
Molmasse: 163.15

Namen und Synonyme

4-Fluorobenzoylacetonitrile4640-67-93-(4-fluorophenyl)-3-oxopropanenitrilep-Fluorobenzoylacetonitrile3-(4-fluorophenyl)-3-oxopropionitrileK1LTB8K2DHAcetonitrile, (p-fluorobenzoyl)-3-Oxo-3-(4-fluorophenyl)propanenitrilealpha-Cyano-4-fluoroacetophenoneBenzenepropanenitrile, 4-fluoro-beta-oxo-.ALPHA.-CYANO-4-FLUOROACETOPHENONEDTXSID30382482

Weitere Namen anzeigen

AKOS B020924BUTTPARK 34\07-91ART-CHEM-BB B0209244-Fluorophenacyl cyanide4-Fluorobenzoylacetitrile4-Fluorbenzoylacetonitrile4-FLUOROBENZOYLACETONITRILE 96%

BENZENEPROPANENITRILE, 4-FLUORO-.BETA.-OXO-RefChem:858069DTXCID00333507627-421-8MFCD00662062UNII-K1LTB8K2DH3-(4-fluoro-phenyl)-3-oxo-propionitrile4-fluoro-benzoylacetonitrile

Datenbank-Bezeichner

CAS: 4640-67-9
PubChem CID: 2783172
DTXSID: DTXSID30382482
ChEMBL: CHEMBL3251049
UNII: K1LTB8K2DH
EC Number: 627-421-8
Nikkaji: J2.260.392B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 40,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 210

Physikochemische Eigenschaften

Schmelzpunkt: 84 · 84-88 °C
Siedepunkt: 311.9 · 311.9±22.0 °C(Predicted)
Dichte: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in dimethylformamide, dimethyl sulfoxide.
pka: 7.67 · 7.67±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Yellow
InChI: InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
InChIKey: LOJBBLDAJBJVBZ-UHFFFAOYSA-N
SMILES: C1(=CC=C(F)C=C1)C(=O)CC#N
CAS Datenbank: 4640 · 4640-67-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29269090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Fluorobenzoylacetonitrile is used as a reagent in the synthesis of Blonanserin (B595850); a 5-HT2 serotonin receptor and D2 dopamine receptor antagonist, used as an antipsychotic. 4-Fluorobenzoylacetonitrile is also used in the preparation of pyrazolopyrimidines as potential antimicrobial and antioxidant agents.