3,5-Dibrom-2-hydroxybenzaldehyd

3,5-Dibromosalicylaldehyde

HCID 7024CAS 90-59-5

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Grundinformationen

Standard-SMILES: O=Cc1cc(Br)cc(Br)c1O
InChIKey: JHZOXYGFQMROFJ-UHFFFAOYSA-N
Summenformel: C7H4Br2O2
Durchschnittliche Molmasse: 279,91 g/mol
Monoisotopische Masse: 277,85780357

Überblick

structure in Merck Index, 9th ed, #2995

Namen und Bezeichner

Bevorzugter Name: 3,5-Dibromosalicylaldehyde
IUPAC: 3,5-dibromo-2-hydroxybenzaldehyde
Lokaler Name: 3,5-Dibrom-2-hydroxybenzaldehyd
Englischer Name: 3,5-Dibromosalicylaldehyde
Summenformel: C7H4Br2O2
Molmasse: 279.91

Namen und Synonyme

3,5-DIBROMOSALICYLALDEHYDE3,5-Dibromo-2-hydroxybenzaldehyde90-59-57A260PBI3ANSC-6221DTXSID1021796RefChem:91447DTXCID601796202-003-4DalydeBenzaldehyde, 3,5-dibromo-2-hydroxy-3,5-Dibromosalicylaldeyde

Weitere Namen anzeigen

AKOS B028985AKOS BBS-00003256OTAVA-BB BB7018801957SALOR-INT L497649-1EALABOTEST-BB LT00137784DibroMosalicylaldehydeDembrexine EP Impurity C5-DibroMosalicylaldehyde

2-Hydroxy-3,5-dibromobenzaldehydeMFCD00003318Salicylaldehyde, 3,5-dibromo-4,6-Dibromo-2-formylphenol; Dalyde; NSC 62213,5-dibromo-2-hydroxy-benzaldehydeSalicylaldehyde,5-dibromo-3,5-dibromo-salicylaldehydeCHEMBL229251

Datenbank-Bezeichner

CAS: 90-59-5
PubChem CID: 7024
DTXSID: DTXSID1021796
ChEMBL: CHEMBL229251
UNII: 7A260PBI3A
EC Number: 202-003-4
Nikkaji: J4.323K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Schmelzpunkt: 82 · 82-83.5 °C (lit.)
Siedepunkt: 261.2 · 261.2±35.0 °C(Predicted)
Dichte: 1.9661 · 1.9661 (rough estimate)
Brechungsindex: 1.497 · 1.4970 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 25 mg/mL, · methanol: soluble25mg/mL, clear, yellow to brown
pka: 6.08 · 6.08±0.23(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Yellow to yellow-brown
Wasserlöslichkeit: 25 mg/mL · Soluble in methanol 25 mg/mL. Insoluble in water.
Merck: 14 · 14,3027
BRN: 1424739 · 1424739
InChI: 1S/C7H4Br2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
InChIKey: JHZOXYGFQMROFJ-UHFFFAOYSA-N
SMILES: Oc1c(Br)cc(Br)cc1C=O
CAS Datenbank: 90 · 90-59-5(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,5-Dibromosalicylaldehyde(90-59-5)
EPA chemische Informationen: 3 · Benzaldehyde, 3,5-dibromo-2-hydroxy- (90-59-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (92.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 12-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19749

Hazard Classes and CategoriesSkin Irrit. 2 (92.5%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 29130000
RTECS-Nr.: CU5609000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-24/25
hazard_class: 9
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3,5-Dibromosalicylaldehyde reacts with alkyl cyanoacetates in the presence of ammonium acetate to yield 4H- chromenes. It can be used in the synthesis of Schiff base and can be used as reactant for synthesis of Schiff base ligands which forms mononuclear complexes with copper(II), nickel(II), zinc(II) and cobalt(II).