3-Chlorvanillin

3-Chloro-4-hydroxy-5-methoxybenzaldehyde

HCID 29622CAS 19463-48-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COc1cc(C=O)cc(Cl)c1O
InChIKey: ONIVKFDMLVBDRK-UHFFFAOYSA-N
Summenformel: C8H7ClO3
Durchschnittliche Molmasse: 186,59 g/mol
Monoisotopische Masse: 186,00837176

Namen und Bezeichner

Bevorzugter Name: 3-Chloro-4-hydroxy-5-methoxybenzaldehyde
IUPAC: 3-chloro-4-hydroxy-5-methoxybenzaldehyde
Lokaler Name: 3-Chlorvanillin
Englischer Name: 5-Chlorovanillin
Summenformel: C8H7ClO3
Molmasse: 186.59

Namen und Synonyme

3-CHLORO-4-HYDROXY-5-METHOXYBENZALDEHYDE19463-48-05-Chlorovanillin3-ChlorovanillinVanillin, 5-chloro-6L2HJ5NXQ8NSC-45929RefChem:500551243-086-7Benzaldehyde, 3-chloro-4-hydroxy-5-methoxy-MFCD000169823-Chloro-4-hydroxy-5-methoxy-benzaldehyde

Weitere Namen anzeigen

AKOS B004155250G 500G 1KGAKOS BBS-000069845-CHLOROVANILLIN 97%5-Monochlorovanillin

3-chloro-4-hydroxy-5-methoxy benzaldehyde61670-76-65-chlorovanilline5-chloro vanillinEINECS 243-086-7NSC 459295-Chloro-4-hydroxy-3-methoxybenzaldehydeCHLORO-4-HYDROXY-3-METHOXYBENZALDEHYDE

Datenbank-Bezeichner

CAS: 19463-48-0、61670-76-6
PubChem CID: 29622
DTXSID: DTXSID9075161
ChEMBL: CHEMBL2205139
UNII: 6L2HJ5NXQ8
EC Number: 243-086-7
Nikkaji: J242.825C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
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: 165 · 165-169 °C(lit.)
Siedepunkt: 266.91 °C · 266.91°C (rough estimate)
Dichte: 1.3245 · 1.3245 (rough estimate)
Brechungsindex: 1.525 · 1.5250 (estimate)
storage temp.: Inert atmosphere,Room Temperature
pka: 6.32 · 6.32±0.23(Predicted)
CAS Datenbank: 19463 · 19463-48-0(CAS DataBase Reference)
EPA chemische Informationen: 3 · Benzaldehyde, 3-chloro-4-hydroxy-5-methoxy- (19463-48-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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
ridadr: UN 3077 9 / PGIII
hs_code: 2913000090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36

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.