5-Bromvanillin

5-Bromovanillin

HCID 18099CAS 2973-76-4

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Grundinformationen

Standard-SMILES: COc1cc(C=O)cc(Br)c1O
InChIKey: KLSHZDPXXKAHIJ-UHFFFAOYSA-N
Summenformel: C8H7BrO3
Durchschnittliche Molmasse: 231,04 g/mol
Monoisotopische Masse: 229,95785618

Namen und Bezeichner

Bevorzugter Name: 5-Bromovanillin
IUPAC: 3-bromo-4-hydroxy-5-methoxybenzaldehyde
Lokaler Name: 5-Bromvanillin
Englischer Name: 5-Bromovanillin
Summenformel: C8H7BrO3
Molmasse: 231.04

Namen und Synonyme

5-BROMOVANILLIN2973-76-43-Bromo-4-hydroxy-5-methoxybenzaldehydeBenzaldehyde, 3-bromo-4-hydroxy-5-methoxy-Vanillin, 5-bromo-508WVS56PWNSC-10073NSC-29037DTXSID7022203RefChem:534146DTXCID802203221-016-6

Weitere Namen anzeigen

Bromovanillin5-BromovanilinAKOS B0041615-Bromvanillin5-BroMovanilline5-BromovanilllinAKOS BBS-00003240

5-Bromo-4-hydroxy-3-methoxybenzaldehydeMFCD000069403-bromo-4-hydroxy-5-methoxy-benzaldehydeNSC 29037NSC 100733-bromo-5-methoxy-4-hydroxybenzaldehyde5-bromo-vanilline5-Bromovanillin, 97%

Datenbank-Bezeichner

CAS: 2973-76-4
PubChem CID: 18099
DTXSID: DTXSID7022203
ChEMBL: CHEMBL467332
UNII: 508WVS56PW
EC Number: 221-016-6
Nikkaji: J30.765C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 162

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 164 · 164-166 °C(lit.)
Siedepunkt: 289.5 · 289.5±35.0 °C(Predicted)
Dichte: 1.6494 · 1.6494 (rough estimate)
Brechungsindex: 1.473 · 1.4730 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 6.26 · 6.26±0.23(Predicted)
Farbe: Light Beige to Light Brown
BRN: 2049761 · 2049761
InChI: 1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKey: KLSHZDPXXKAHIJ-UHFFFAOYSA-N
SMILES: COc1cc(C=O)cc(Br)c1O
CAS Datenbank: 2973 · 2973-76-4(CAS DataBase Reference)
EPA chemische Informationen: 3 · Benzaldehyde, 3-bromo-4-hydroxy-5-methoxy- (2973-76-4)

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 46 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
tsca: TSCA listed
hs_code: 29130000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36/37/39-22-24/25-20/21
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 3 Einträge

Drugs used to prevent SEIZURES or reduce their severity.

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

Agents that reduce the frequency or rate of spontaneous or induced mutations independently of the mechanism involved.

Verwendung und Herstellung

General Manufacturing InformationBenzaldehyde, 3-bromo-4-hydroxy-5-methoxy-: INACTIVE

Anwendungen

Verwenden5-Bromovanillin was used to enrich the metabolically stable anaerobic cultures to study dechlorination of chlorocatechols. It was also used to prepare 2, 5-dihydroxy-4-methoxy-6-bromobenzaldehyde and 5-bromovanillate.