Benzoylacetonitril

Benzoylacetonitrile

HCID 64799CAS 614-16-4

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Grundinformationen

Standard-SMILES: N#CCC(=O)c1ccccc1
InChIKey: ZJRCIQAMTAINCB-UHFFFAOYSA-N
Summenformel: C9H7NO
Durchschnittliche Molmasse: 145,16 g/mol
Monoisotopische Masse: 145,05276384

Überblick

Benzoylacetonitrile is a beta-ketonitrile and an aromatic ketone. It is functionally related to a benzoic acid.

Namen und Bezeichner

Bevorzugter Name: Benzoylacetonitrile
IUPAC: 3-oxo-3-phenylpropanenitrile
Lokaler Name: Benzoylacetonitril
Englischer Name: Benzoylacetonitrile
Summenformel: C9H7NO
Molmasse: 145.16

Namen und Synonyme

Benzoylacetonitrile614-16-43-Oxo-3-phenylpropanenitrile2-CyanoacetophenonePhenacyl cyanideCyanomethyl phenyl ketoneAcetonitrile, benzoyl-Cyanoacetophenone3-Phenyl-3-ketopropionitrile2-Cyanoacetyl phenonealpha-CyanoacetophenoneAcetophenone, 2-cyano-

Weitere Namen anzeigen

NSC 4713AKOS 92208AKOS B029579AKOS BB-9543enzoylacetonitrilei-cyanoacetophenone

Benzenepropanenitrile, beta-oxo-omega-Cyanoacetophenonebeta-oxobenzenepropanenitrileNSC-4713AFI9JB57H3Hydrocinnamonitrile, beta-oxo-DTXSID7060629CHEBI:51855

Datenbank-Bezeichner

CAS: 614-16-4
PubChem CID: 64799
DTXSID: DTXSID7060629
ChEMBL: CHEMBL3251047
ChEBI: CHEBI:51855
UNII: AFI9JB57H3
EC Number: 210-369-1
Nikkaji: J7.023H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 40,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 183

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

Physikochemische Eigenschaften

Schmelzpunkt: 82 · 82-83 °C (lit.)
Siedepunkt: 160 °C/10 · 160 °C/10 mmHg (lit.)
Dichte: 1.1555 · 1.1555 (rough estimate)
Brechungsindex: 1.45 · 1.4500 (estimate)
Flammpunkt: 159 · 159-160°C/10mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 7.78 · 7.78±0.10(Predicted)
Farbe: Yellow to Dark Beige
Wasserlöslichkeit: slightly soluble
BRN: 386745 · 386745
InChI: 1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
InChIKey: ZJRCIQAMTAINCB-UHFFFAOYSA-N
SMILES: O=C(CC#N)c1ccccc1
CAS Datenbank: 614 · 614-16-4(CAS DataBase Reference)
NIST chemische Informationen: «alpha»-Cyanoacetophenone(614-16-4)
EPA chemische Informationen: Benzenepropanenitrile, .beta.-oxo- (614-16-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (98%): 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (98%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Harmful/Irritant
safety_code: 26-36-36/37/39-22
hazard_class: IRRITANT
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3