2-Brom-4'-methylacetophenon

2-Bromo-4'-methylacetophenone

HCID 69272CAS 619-41-0

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Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)CBr)cc1
InChIKey: KRVGXFREOJHJAX-UHFFFAOYSA-N
Summenformel: C9H9BrO
Durchschnittliche Molmasse: 213,07 g/mol
Monoisotopische Masse: 211,98367701

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-4'-methylacetophenone
IUPAC: 2-bromo-1-(4-methylphenyl)ethanone
Lokaler Name: 2-Brom-4'-methylacetophenon
Englischer Name: 2-Bromo-4'-methylacetophenone
Summenformel: C9H9BrO
Molmasse: 213.07

Namen und Synonyme

619-41-02-Bromo-4'-methylacetophenone4-Methylphenacyl bromide2-Bromo-1-(4-methylphenyl)ethanoneEthanone, 2-bromo-1-(4-methylphenyl)-EINECS 210-595-0DTXSID40210929NSC 63192RefChem:466363DTXCID20133420210-595-0InChI=1/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H

Weitere Namen anzeigen

NSC-63192omega-BroETHYL-P-TOLYLKETONP-TOLYL ETHYL KETONEZolpidem Impurity 54LABOTEST-BB LT000530502-bromo-1-p-tolylethanone4-Methylphenacylbromide98%

2-Bromo-1-(p-tolyl)ethanone2-Bromo-1-(4-Methylphenyl)Ethan-1-One2-Bromo-4-MethylacetophenoneMFCD00000203Acetophenone, 2-bromo-4'-methyl-p-Methylphenacyl bromide4-(Bromoacetyl)toluene2-bromo-1-(p-tolyl)ethan-1-one

Datenbank-Bezeichner

CAS: 619-41-0
PubChem CID: 69272
DTXSID: DTXSID40210929
ChEMBL: CHEMBL142824
UNII: 7DX9QRY7DP
EC Number: 210-595-0
Nikkaji: J95.050E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Schmelzpunkt: 45 · 45-49 °C(lit.)
Siedepunkt: 238 · 238-239 °C(lit.)
Dichte: 0.993 g/mL · 0.993 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.528(lit.)
Flammpunkt: 229 °F · 229 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Ethyl Acetate
Aggregatzustand: Crystalline Powder or Needles
Farbe: White to light yellow
BRN: 607041 · 607041
Stabilität: Stable. Incompatible with strong oxidizing agents, strong bases.
InChI: InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
InChIKey: KRVGXFREOJHJAX-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(C)C=C1)CBr
CAS Datenbank: 619 · 619-41-0(CAS DataBase Reference)
NIST chemische Informationen: 2 · Ethanone, 2-bromo-1-(4-methylphenyl)-(619-41-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811
hs_code: 29147000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-27-37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Bromo-4′-methylacetophenone was used in the general fluorous thiol quenching method. It was also used in the preparation of hydroxyquinolinone and N-derivatized carboxamides.