CAS 20099-89-2 4-(Bromoacetyl)benzonitrile (HCID 98654)

Names & identifiers

Preferred name: 4-(Bromoacetyl)benzonitrile
IUPAC: 4-(2-bromoacetyl)benzonitrile
English name: 4-(2-Bromoacetyl)benzonitrile
Molecular formula: C9H6BrNO
Molecular weight: 224.05

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 210

Physicochemical properties

Melting point: 92 · 92-96 °C(lit.)
Boiling point: 342.4 · 342.4±22.0 °C(Predicted)
Density: 1.56 · 1.56±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Methanol
form: Crystalline Powder
color: 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 DataBase Reference: 20099 · 20099-89-2(CAS DataBase Reference)
FDA UNII: 6 T2NP32GC · E6T2NP32GC
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H314
Precautionary statements: 260 · P260-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 20 · 20/21/22-34
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 2928 · UN 2928 6.1/PG 2
WGK Germany: 3 · 3
Hazard Note: Corrosive
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 29269090 · 29269090
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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

Hazard Classes and CategoriesAcute Tox. 4 (95.8%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2928 6.1/PG 2
hs_code: 29269090
risk_code: 20/21/22-34
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
hazard_note: Corrosive
safety_code: 26-27-36/37/39-45
hazard_class: 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: II
Hazard statements: H302+H312+H332-H314
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
Precautionary statements: P260-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses2-Bromo-4′-cyanoacetophenone may be used to synthesize:3-acylindolizines(2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol1-[2-(4-cyanophenyl)-2-oxoethyl]-1,10-phenanthrolinium bromide

Uses4-(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.

General Description2-Bromo-4′-cyanoacetophenone can be synthesized from ethylbenzene via aerobic photooxidation using aqueous HBr.