3-Brom-4,5-dihydroxybenzaldehyd

5-Bromo-3,4-dihydroxybenzaldehyde

HCID 85405CAS 16414-34-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=Cc1cc(O)c(O)c(Br)c1
InChIKey: GVSGSHGXUXLQNS-UHFFFAOYSA-N
Summenformel: C7H5BrO3
Durchschnittliche Molmasse: 217,02 g/mol
Monoisotopische Masse: 215,94220612

Überblick

3-Bromo-4,5-dihydroxybenzaldehyde has been reported in Polysiphonia morrowii, Rhodomela confervoides, and other organisms with data available.

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-3,4-dihydroxybenzaldehyde
IUPAC: 3-bromo-4,5-dihydroxybenzaldehyde
Lokaler Name: 3-Brom-4,5-dihydroxybenzaldehyd
Englischer Name: 5-BROMOPROTOCATECHUALDEHYDE
Summenformel: C7H5BrO3
Molmasse: 217.02

Namen und Synonyme

3-Bromo-4,5-dihydroxybenzaldehyde16414-34-95-BROMO-3,4-DIHYDROXYBENZALDEHYDEKC2J6HXJ8SNSC-139675DTXSID30167711BDB compoundRefChem:498546DTXCID5090202240-463-8MFCD00016608BENZALDEHYDE, 3-BROMO-4,5-DIHYDROXY-

Weitere Namen anzeigen

AKOS B029187AKOS BBS-00004672

CHEMBL4013683-bromo-4,5-dihydroxy-benzaldehydeNSC 1396755-BROMOPROTOCATECHUALDEHYDE3,4-Dihydroxy-5-bromobenzaldehydeEINECS 240-463-8NSC139675Bromoprotocatechualdehyde

Datenbank-Bezeichner

CAS: 16414-34-9
PubChem CID: 85405
DTXSID: DTXSID30167711
ChEMBL: CHEMBL401368
UNII: KC2J6HXJ8S
EC Number: 240-463-8
Nikkaji: J183.657I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 151

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 230 °C · 230 °C
Siedepunkt: 297.4 · 297.4±35.0 °C(Predicted)
Dichte: 1.7054 · 1.7054 (rough estimate)
Brechungsindex: 1.463 · 1.4630 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 6.09 · 6.09±0.23(Predicted)

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.