3-(2-Bromoacetyl)benzonitrile

HCID 2735867CAS 50916-55-7

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Grundinformationen

Standard-SMILES: N#Cc1cccc(C(=O)CBr)c1
InChIKey: XWCGNFLHRINYCE-UHFFFAOYSA-N
Summenformel: C9H6BrNO
Durchschnittliche Molmasse: 224,05 g/mol
Monoisotopische Masse: 222,96327591

Namen und Bezeichner

Bevorzugter Name: 3-(2-Bromoacetyl)benzonitrile
IUPAC: 3-(2-bromoacetyl)benzonitrile
Englischer Name: 3-(2-Bromoacetyl)benzonitrile
Summenformel: C9H6BrNO
Molmasse: 224.05

Namen und Synonyme

3-(2-Bromoacetyl)benzonitrile50916-55-7DTXSID70370989RefChem:273575DTXCID10322023673-013-83-Cyanophenacyl bromide2-Bromo-3'-cyanoacetophenone3-CYANOPHENACYLBROMIDE3-(2-bromoacetyl)benzenecarbonitrile3-(bromoacetyl)benzonitrileMFCD00833267

Weitere Namen anzeigen

BUTTPARK 41\03-54Phenylephrine Impurity 1193-Cyanophenacyl bromide 95%3-Cyanophenacyl Bromide >2-Bromo-3'-cyanoacetophenone3-(3-bromoacetyl)benzonitrile

3-bromoacetylbenzonitrileCHEMBL1801626Benzonitrile, 3-(bromoacetyl)-m-Cyanophenacyl bromide3-bromoacetyl-benzonitrileEZR7UV88N3SCHEMBL386452-bromo-3'-cyano-acetophenone

Datenbank-Bezeichner

CAS: 50916-55-7
PubChem CID: 2735867
DTXSID: DTXSID70370989
ChEMBL: CHEMBL1801626
UNII: EZR7UV88N3
EC Number: 673-013-8

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: 218

Physikochemische Eigenschaften

Schmelzpunkt: 65 · 65-67°C
Siedepunkt: 317.7 · 317.7±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: powder to crystal
Farbe: White to Light yellow to Light orange
InChI: 1S/C9H6BrNO/c10-5-9(12)8-3-1-2-7(4-8)6-11/h1-4H,5H2
InChIKey: XWCGNFLHRINYCE-UHFFFAOYSA-N
SMILES: BrCC(=O)c1cccc(c1)C#N
CAS Datenbank: 50916 · 50916-55-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311+H331 (20%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (60%)

Sicherheitsdaten

wgk: WGK 3
ridadr: 3261
hs_code: 2926907090
risk_code: 20/21/22-34
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: IRRITANT
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B