1-(2,4-Dihydroxyphenyl)-2-bromoethanone

HCID 151017

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Grundinformationen

CAS: 2491-39-6
Standard-SMILES: O=C(CBr)c1ccc(O)cc1O
InChIKey: RAULLGKGLGXMOM-UHFFFAOYSA-N
Summenformel: C8H7BrO3
Durchschnittliche Molmasse: 231,04 g/mol
Monoisotopische Masse: 229,95786

Überblick

RN not in Chemline 10/88; RN from first source; electrochemical active reagent

Namen und Bezeichner

Bevorzugter Name: 1-(2,4-Dihydroxyphenyl)-2-bromoethanone
IUPAC: 2-bromo-1-(2,4-dihydroxyphenyl)ethanone
Englischer Name: 2-HYDROXY-1-(4-HYDROXY-PHENYL)-ETHANONE
Summenformel: C8H7BrO3
Molmasse: 231.04

Namen und Synonyme

2491-39-62,4-Hbe1-(2,4-Dihydroxyphenyl)-2-bromoethanoneRefChem:739962-bromo-1-(2,4-dihydroxyphenyl)ethanone2-Bromo-2',4'-dihydroxyacetophenone2,4-DIHYDROXYPHENACYL BROMIDEEthanone, 2-bromo-1-(2,4-dihydroxyphenyl)-4-(Bromoacetyl)resorcinol2-Bromo-1-(2,4-dihydroxyphenyl)ethan-1-oneMFCD03789098SCHEMBL3844607

Weitere Namen anzeigen

DIHYDROXY BROMOACETOPHENONE2-Bromo-2'，4'-dihydroxyacetophenone2-Bromo-2',4'-dihydroxyacetophenone 95%2-HYDROXY-1-(4-HYDROXY-PHENYL)-ETHANONE2-Bromo-2',4'-dihydroxyacetophenone >

SCHEMBL31105825DTXSID50947799SBB064810AKOS015890303AB16102FB53996BS-43777SY050955

Datenbank-Bezeichner

CAS: 2491-39-6
PubChem CID: 151017
DTXSID: DTXSID50947799
EC Number: 623-867-2
Nikkaji: J2.420.575D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 128 · 128-132 °C(lit.)
Siedepunkt: 367.2 · 367.2±11.0 °C(Predicted)
Dichte: 1.763 · 1.763±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 7.28 · 7.28±0.35(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Yellow to Orange
InChI: 1S/C8H7BrO3/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,10-11H,4H2
InChIKey: RAULLGKGLGXMOM-UHFFFAOYSA-N
SMILES: Oc1ccc(c(O)c1)C(=O)CBr
CAS Datenbank: 2491 · 2491-39-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.6%): 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.