3-Hydroxyphenacyl bromide

HCID 6917206CAS 2491-37-4

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Grundinformationen

Standard-SMILES: O=C(CBr)c1cccc(O)c1
InChIKey: IEPSGFQQGKPTPM-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294156

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxyphenacyl bromide
IUPAC: 2-bromo-1-(3-hydroxyphenyl)ethanone
Englischer Name: 2-Bromo-3′-hydroxyacetophenone
Summenformel: C8H7BrO2
Molmasse: 215.04

Namen und Synonyme

2-bromo-1-(3-hydroxyphenyl)ethanone3-Hydroxyphenacyl bromideRefChem:502584626-298-82491-37-42-Bromo-3'-hydroxyacetophenone2-Bromo-1-(3-hydroxyphenyl)ethan-1-one2-Bromo-3-HydroxyacetophenoneEthanone, 2-bromo-1-(3-hydroxyphenyl)-MFCD056643262-Bromo-3`-hydroxyacetophenoneSCHEMBL1361623

Weitere Namen anzeigen

Carteolol Impurity 13Phenylephrine Impurity 643- (2-bromoacetyl) phenol2-Bromo-3’-hydroxyacetophenoneomega-Bromo-m-hydroxyacetophenoneEthanone,2-broMo-1-(3-hydroxyphenyl)-2-Bromo-3-Hydroxyacetophenone (2-Bromo-3-HAP)2-Bromo-3'-hydroxyacetophenone, 2-Bromo-1-(3-hydroxyphenyl)ethan-1-one, 3-(Bromoacetyl)phenol

2-Bromo-3?-hydroxyacetophenone2-bromo-1-(3-hydroxylphenyl)ethanoneAKOS008901359CS-W014906PS-10011SY064475m-bromoacetylphenol2-Bromo-1-(3-hydroxyphenyl) Ethanone; 3-Hydroxyphenacyl Bromide; m-Bromoacetylphenol;

Datenbank-Bezeichner

CAS: 2491-37-4
PubChem CID: 6917206
DTXSID: DTXSID90426038
EC Number: 626-298-8
Nikkaji: J1.502.046F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 147

Physikochemische Eigenschaften

Schmelzpunkt: 70 · 70-74 °C(lit.)
Siedepunkt: 327.8 · 327.8±22.0 °C(Predicted)
Dichte: 1.622 · 1.622±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Dichloromethane, Ethyl Acetate, Methanol
pka: 8.97 · 8.97±0.10(Predicted)
Aggregatzustand: powder
Farbe: Fawn to brown
InChI: InChI=1S/C8H7BrO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,10H,5H2
InChIKey: IEPSGFQQGKPTPM-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=CC(O)=C1)CBr

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3263 8/PG 2
hs_code: 29147000
risk_code: 22-34-43
hazard_code: C
safety_code: 26-36/37/39-45
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1BSkin Sens. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant involved in the synthesis of: Pyrrole-3-carboxylic acidsN-aryl-N-thiazolyl compounds via the Hantzsch reactionDisubstituted oxadiazolylindole derivatives with antiinflammatory, analgesic and nitric oxide releasing activityAnilino-aryl-thiazoles with inhibitory activity toward valosin-containing proteinsTyrosine kinase erythropoietin inhibitorsE. coli methionine aminopeptidase inhibitors