3-(3-Chlorophenyl)-3-oxopropanenitrile

HCID 140855CAS 21667-62-9

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Grundinformationen

Standard-SMILES: N#CCC(=O)c1cccc(Cl)c1
InChIKey: IUDFNNHFARLIPF-UHFFFAOYSA-N
Summenformel: C9H6ClNO
Durchschnittliche Molmasse: 179,6 g/mol
Monoisotopische Masse: 179,01379149

Namen und Bezeichner

Bevorzugter Name: 3-(3-Chlorophenyl)-3-oxopropanenitrile
IUPAC: 3-(3-chlorophenyl)-3-oxopropanenitrile
Englischer Name: 3-Chlorobenzoylacetonitrile
Summenformel: C9H6ClNO
Molmasse: 179.6

Namen und Synonyme

3-(3-chlorophenyl)-3-oxopropanenitrileRefChem:49191721667-62-93-Chlorobenzoylacetonitrile(3-chlorobenzoyl)acetonitrileMFCD000678912-(3-Chlorobenzoyl)acetonitrile3-CHLOROBENZOYLACETONITIRLE3-(3-chlorophenyl)-3-oxo-propanenitrileSCHEMBL1346933-(3-chlorophenyl)-3-oxo-propionitrileSY037741

Weitere Namen anzeigen

BUTTPARK 94\04-22m-Chlorophenacyl cyanide3-Chlorophenacyl cyanide3-Chlorobenzoylacetonitrole3-Chlorobenzoylacetonitrile 97%(3-Chlorobenzoyl)acetonitrile >β-Oxo-3-chlorobenzenepropanenitrile

C2581OLEYLACETATENSC31892beta-ketonitrile 5bMaybridge1_004670A46573'-Chloro-2-cyanoacetophenoneCHEMBL228247

Datenbank-Bezeichner

CAS: 21667-62-9
PubChem CID: 140855
DTXSID: DTXSID20176054
ChEMBL: CHEMBL228247
EC Number: 626-892-7
Nikkaji: J243.015K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 40,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 218

Physikochemische Eigenschaften

Schmelzpunkt: 79 · 79-83 °C
Siedepunkt: 347.1 · 347.1±27.0 °C(Predicted)
Dichte: 1.257 · 1.257±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 7.12 · 7.12±0.10(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 2414476 · 2414476
InChI: InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKey: IUDFNNHFARLIPF-UHFFFAOYSA-N
SMILES: C1(=CC=CC(Cl)=C1)C(=O)CC#N
CAS Datenbank: 21667 · 21667-62-9(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, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 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
ridadr: 3276
hs_code: 29269090
risk_code: 36/37/38-20/21/22-22
hazard_code: Xi,Xn
hazard_note: Harmful/Irritant
safety_code: 26-36/37/39-36/37
hazard_class: IRRITANT
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Chlorobenzoylacetonitrile has been used in the synthesis biologically active 2-amino-3-benzoylthiophenes and pyrrolopyrimidines that are receptor agonist compounds. 3-Chlorobenzoylacetonitrile and other molecules in its class have also been used in the synthesis of 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives as possible anti-tumor treatments.