5'-Bromo-2'-hydroxyacetophenone

HCID 95991CAS 1450-75-5

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Grundinformationen

Standard-SMILES: CC(=O)c1cc(Br)ccc1O
InChIKey: HQCCNFFIOWYINW-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294156

Namen und Bezeichner

Bevorzugter Name: 5'-Bromo-2'-hydroxyacetophenone
IUPAC: 1-(5-bromo-2-hydroxyphenyl)ethanone
Englischer Name: 5-Bromo-2-hydroxyacetophenone
Summenformel: C8H7BrO2
Molmasse: 215.04

Namen und Synonyme

1450-75-51-(5-Bromo-2-hydroxyphenyl)ethanone5'-Bromo-2'-hydroxyacetophenone2-Acetyl-4-bromophenolEthanone, 1-(5-bromo-2-hydroxyphenyl)-2'-Hydroxy-5'-bromoacetophenoneBRN 20451404-08-00-00328 (Beilstein Handbook Reference)DTXSID50162864NSC 466211-[5-Bromo-2-hydroxyphenyl]ethanoneRefChem:100759

Weitere Namen anzeigen

1-(3-broMophenyl)-2-hydroxyethan-1-oneAKOS BBS-000066225-BroMo-2-hydroxyace5-Bromo-2-hydroxyacetophe5-Methyl-6-Hydroxysalicylate5’-bromo-2’-hydroxy-acetophenon2’-hydroxy-5’-bromoacetophenone

DTXCID2085355Acetophenone, 5'-bromo-2'-hydroxy-(6CI,7CI,8CI)604-457-2InChI=1/C8H7BrO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H5-bromo-2-hydroxyacetophenone1-(5-bromo-2-hydroxyphenyl)ethan-1-oneMFCD001918502-hydroxy-5-bromoacetophenone

Datenbank-Bezeichner

CAS: 1450-75-5
PubChem CID: 95991
DTXSID: DTXSID50162864
ChEMBL: CHEMBL4469150
EC Number: 604-457-2
Nikkaji: J1.296.783G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 58 · 58-61 °C(lit.)
Siedepunkt: 135 · 135-143 °C(Press: 16 Torr)
Dichte: 1.586 · 1.586±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in Chloroform
pka: 9.59 · 9.59±0.18(Predicted)
Aggregatzustand: Solid
Farbe: White to pale yellow
InChI: InChI=1S/C8H7BrO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3
InChIKey: HQCCNFFIOWYINW-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC(Br)=CC=C1O)C
LogP: 3.11 · 3.110 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29147000
RTECS-Nr.: KM5556350
risk_code: 36/37/38
Toxizität: mouse,LD50,intraperitoneal,> 1gm/kg (1000mg/kg),Indian Journal of Chemistry, Section B: Organic Chemistry, Including Medicinal Chemistry. Vol. 20, Pg. 480, 1981.
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Bromo-2-hydroxyacetophenone (5-Bromo-2-hydroxyacetophenone) may be used in ligand in the preparation of tetrahedral metallocene complexes containing vanadium(IV), synthesis of {2-[1-(5-bromo-2-oxidophenyl) ethylidene] benzohydrazidato (2-)} tris(pyridine) nickel(II)] pyridine solvate, synthesis of N-[1-(5-bromo-2-hydroxyphenyl)ethylidene]-3,4,5-trihydroxybenzohydrazide dimethyl sulfoxide solvate trihydrate, preparation of 6-bromochromen-4-one.