4-(Bromoacetyl)benzonitrile

HCID 98654CAS 20099-89-2

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Grundinformationen

Standard-SMILES: N#Cc1ccc(C(=O)CBr)cc1
InChIKey: LJANCPRIUMHGJE-UHFFFAOYSA-N
Summenformel: C9H6BrNO
Durchschnittliche Molmasse: 224,05 g/mol
Monoisotopische Masse: 222,96327591

Namen und Bezeichner

Bevorzugter Name: 4-(Bromoacetyl)benzonitrile
IUPAC: 4-(2-bromoacetyl)benzonitrile
Englischer Name: 4-(2-Bromoacetyl)benzonitrile
Summenformel: C9H6BrNO
Molmasse: 224.05

Namen und Synonyme

4-(2-bromoacetyl)benzonitrile20099-89-24-Cyanophenacyl bromide4-(Bromoacetyl)benzonitrileBenzonitrile, 4-(bromoacetyl)-p-Cyanophenacyl bromideE6T2NP32GCNSC-157569NSC 157569DTXSID00173920RefChem:515294DTXCID2096411

Weitere Namen anzeigen

4-CyanophenacyLBUTTPARK 41\03-55GSK-3 Inhibitor 5cyanophenacylbromide4-CYANOPHECYL BROMIDE

606-435-82-Bromo-4'-cyanoacetophenoneBenzonitrile, 4-(2-bromoacetyl)-MFCD00052931p-Bromoacetylbenzonitrile4-bromoacetyl benzonitrileSCHEMBL2506882-bromo-4'-cyano-acetophenone

Datenbank-Bezeichner

CAS: 20099-89-2
PubChem CID: 98654
DTXSID: DTXSID00173920
ChEMBL: CHEMBL1801622
UNII: E6T2NP32GC
EC Number: 606-435-8
Nikkaji: J534.052G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 40,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 210

Physikochemische Eigenschaften

Schmelzpunkt: 92 · 92-96 °C(lit.)
Siedepunkt: 342.4 · 342.4±22.0 °C(Predicted)
Dichte: 1.56 · 1.56±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: Crystalline Powder
Farbe: Off-white to light yellow
BRN: 2087648 · 2087648
InChI: InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
InChIKey: LJANCPRIUMHGJE-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C(CBr)=O)C=C1
CAS Datenbank: 20099 · 20099-89-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 27-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19711

Hazard Classes and CategoriesAcute Tox. 4 (95.8%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2928 6.1/PG 2
hs_code: 29269090
risk_code: 20/21/22-34
hazard_code: C
hazard_note: Corrosive
safety_code: 26-27-36/37/39-45
hazard_class: 6.1
packing_group: II
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden4-(2-Bromoacetyl)benzonitrile is useful for the irreversible inhibitory activity of Glycogen synthase kinase 3 (GSK-3). Phenylhalomethylketones can be used in the study of novel GSK-3 inhibitors.