3-(2-Fluorophenyl)-3-oxopropanenitrile

Blonanserin Impurity R · o-Fluorophenacyl Cyanide · o-Fluorobenzoylacetonitrile · 2-Fluorobenzoylacetonitrile · o-Fluoro-ω-cyanoacetophenone · 2-Fluoro-β-oxo-benzenepropanenitrile · 3-(2-Fluorophenyl)-3-oxopropionitrile · Benzenepropanenitrile, 2-fluoro-β-oxo-

https://huagongshe.com/de/chemical/4962749

Molekülstruktur von 3-(2-Fluorophenyl)-3-oxopropanenitrile

Identifikatoren & physikalische Daten

CAS No.	31915-26-1
Summenformel	C9H6FNO
Durchschnittliche Molmasse	163,15 g/mol
Monoisotopische Masse	163,04334203 g/mol
SMILES	N#CCC(=O)c1ccccc1F
InChIKey	WNDLOBWBYQHDQY-UHFFFAOYSA-N
PubChem CID	4962749
ChEMBL	CHEMBL3251048
EC No.	687-923-8
DTXSID	DTXSID90407160

Chemische & physikalische Eigenschaften

XLogP	1,6
Polarare Oberfläche (TPSA)	40,9
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	2
Schwere Atome	12
Formalladung	0
Komplexität	218
Schmelzpunkt	60-62
Siedepunkt	297.3±20.0 °C(Predicted)
Dichte	1+-.0.06 g/cm3(Predicted)
Lagerbedingungen	Store at room temperature
Löslichkeit	Acetone, Chloroform, Dichloromethane, Ethanol, Ethyl Acetate, Methanol
pKa (Säurekonstante)	6.11±0.10(Predicted)
Aggregatzustand	Solid
Farbe	Yellow
InChI	InChI=1S/C9H6FNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
InChIKey	WNDLOBWBYQHDQY-UHFFFAOYSA-N
SMILES	C1(C=CC=CC=1F)C(=O)CC#N

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (50%)
Zollcode	2926907090
Gefahrensymbole	Xi
Gefahrenklasse	IRRITANT

Anwendungen & Verwendung

Verwenden

2-Fluorobenzoylacetonitrile (cas# 31915-26-1) is a compound useful in organic synthesis.