3-Oxobutyronitril

ACETOACETONITRILE · Butanenitrile, 3-oxo- · 3-oxobutyronitrile · 3-oxobutanenitrile · 3-Oxobutanenitrile,96% · 3-oxobutanenitrile, 95%min

Identifikatoren & physikalische Daten

CAS No.	2469-99-0
Summenformel	C4H5NO
Durchschnittliche Molmasse	83,09 g/mol
Monoisotopische Masse	83,03711378 g/mol
SMILES	CC(=O)CC#N
InChIKey	OPXYNEYEDHAXOM-UHFFFAOYSA-N
PubChem CID	75579
EC No.	219-590-8
DTXSID	DTXSID90179431
Lokaler Name	3-Oxobutyronitril

XLogP	-0,2
Polarare Oberfläche (TPSA)	40,9
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	1
Schwere Atome	6
Formalladung	0
Komplexität	97,4
Siedepunkt	92-94℃/10mm
Dichte	0.976±0.06 g/cm3(Predicted)
Brechungsindex	1.4285
Lagerbedingungen	Inert atmosphere,Store in freezer, under -20°C
pKa (Säurekonstante)	10.31±0.10(Predicted)
Aggregatzustand	Liquid
Farbe	Colorless to pale yellow
Löslichkeit	Slightly soluble in water.
InChI	InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3
InChIKey	OPXYNEYEDHAXOM-UHFFFAOYSA-N
SMILES	C(#N)CC(=O)C
CAS Datenbank	2469-99-0

GHS-Einstufung	WarningH302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (97.7%)
UN-Transportnummer	3276
Zollcode	2926907090
Gefahrenklasse	6.1
Verpackungsgruppe	Ⅲ

3-Oxobutanenitrile is a reagent used in the synthesis of pyrazolopyrimidinones as well as in the preparation of inhibitors of phosphopantetheine