2-Oxopropiononitril

2-Oxopropiononitrile

HCID 69430CAS 631-57-2

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Grundinformationen

Standard-SMILES: CC(=O)C#N
InChIKey: QLDHWVVRQCGZLE-UHFFFAOYSA-N
Summenformel: C3H3NO
Durchschnittliche Molmasse: 69,06 g/mol
Monoisotopische Masse: 69,02146372

Namen und Bezeichner

Bevorzugter Name: 2-Oxopropiononitrile
IUPAC: acetyl cyanide
Lokaler Name: 2-Oxopropiononitril
Englischer Name: PYRUVONITRILE
Summenformel: C3H3NO
Molmasse: 69.06

Namen und Synonyme

Pyruvonitrile631-57-2Propanenitrile, 2-oxo-2-Oxopropiononitrile2-OxopropionitrileOxopropionitrileOxypropionitrilePyruvic acid nitrile.alpha.-Oxopropionitrile2-OxopropanenitrileNSC-91482UNII-ULO441649V

Weitere Namen anzeigen

ACETYL CYANIDEPyuvoitrilePyruvocyanide1-Cyanoethanal1-CyanoethanonePyruvonitrile 90%

ULO441649VEINECS 211-159-2CH3C(O)CNAI3-28761DTXSID10212430NSC 914822OxopropionitrilePropanenitrile, 2oxo

Datenbank-Bezeichner

CAS: 631-57-2
PubChem CID: 69430
DTXSID: DTXSID10212430
UNII: ULO441649V
EC Number: 211-159-2
Nikkaji: J6.893D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 40,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 5
Formalladung: 0
Komplexität: 86,3

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitriles

SpringerMaterials PropertiesSchoenflies notation

Physical DescriptionYellow liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Siedepunkt: 92 · 92-93 °C(lit.)
Dichte: 0.974 g/mL · 0.974 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.376(lit.)
Flammpunkt: 58 °F · 58 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in ether and acetonitrile.
Aggregatzustand: Liquid
Farbe: Colorless to brown
BRN: 1737633 · 1737633
InChI: 1S/C3H3NO/c1-3(5)2-4/h1H3
InChIKey: QLDHWVVRQCGZLE-UHFFFAOYSA-N
SMILES: CC(=O)C#N
CAS Datenbank: 631 · 631-57-2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P316, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPropanenitrile, 2-oxo-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryContains 5-10% mesitylene (CAS# 108-67-8); A skin and respiratory tract irritant; Toxic by ingestion and inhalation; [Sigma-Aldrich MSDS] See 3-Bromopropionitrile and Propionitrile.

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Toxikologische Informationen

Adverse EffectsOther Poison - Chemical Asphyxiant

Sicherheitsdaten

F: 8-10-13
wgk: 3
ridadr: UN 3273 3/PG 2
risk_code: 11-23/25-51/53-37/38
hazard_code: F,T,N
safety_code: 45-61-36/37-16
hazard_class: 3.1
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 3 OralAquatic Chronic 3Flam. Liq. 2Skin Irrit. 2STOT SE 3