2,3,4-Trihydroxybenzaldehyd

2,3,4-Trihydroxybenzaldehyde

HCID 75064CAS 2144-08-3

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Grundinformationen

Standard-SMILES: O=Cc1ccc(O)c(O)c1O
InChIKey: CRPNQSVBEWWHIJ-UHFFFAOYSA-N
Summenformel: C7H6O4
Durchschnittliche Molmasse: 154,12 g/mol
Monoisotopische Masse: 154,02660867

Überblick

2,3,4-Trihydroxybenzaldehyde has been reported in Pluchea sagittalis with data available.

Namen und Bezeichner

Bevorzugter Name: 2,3,4-Trihydroxybenzaldehyde
IUPAC: 2,3,4-trihydroxybenzaldehyde
Lokaler Name: 2,3,4-Trihydroxybenzaldehyd
Englischer Name: 2,3,4-Trihydroxybenzaldehyde
Summenformel: C7H6O4
Molmasse: 154.12

Namen und Synonyme

2,3,4-Trihydroxybenzaldehyde2144-08-3Benzaldehyde, 2,3,4-trihydroxy-DTXSID9057684EINECS 218-404-2NSC 22595BRN 2328658DTXCID00314733-08-00-03357 (Beilstein Handbook Reference)218-404-2RefChem:81320234-Trihydroxybenzaldehyde

Weitere Namen anzeigen

Pyrogallolcarboxaldehyde2,3,4-Trihydroxybenazldehyde2,3,4-THBPYROGALLOLALDEHYDE2,3,4-TrihydroxybenzaL,3,4-Trihydroxybenzaldehyd2,3,4-Trihdroxybenzaldehyde3,4-Dihydroxysalicylaldehyde

CRPNQSVBEWWHIJ-UHFFFAOYSA-NInChI=1/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11Pyrogallol-4-carboxaldehydeMFCD00003325CHEMBL254077NSC-22595PyrogallolaldehydNSC22595

Datenbank-Bezeichner

CAS: 2144-08-3
PubChem CID: 75064
DTXSID: DTXSID9057684
ChEMBL: CHEMBL254077
UNII: 7UGV46Q4M2
EC Number: 218-404-2
Nikkaji: J236.394A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 77,8 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 147

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 159 · 159-161 °C (lit.)
Siedepunkt: 237.46 °C · 237.46°C (rough estimate)
Dichte: 1.3725 · 1.3725 (rough estimate)
Brechungsindex: 1.64 · 1.6400 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO, Methanol
Aggregatzustand: Powder
pka: 7.41 · 7.41±0.23(Predicted)
Farbe: Light brown to beige-brown
Wasserlöslichkeit: 1.541 g/L · 1.541g/L at 25℃
BRN: 2328658 · 2328658
InChI: 1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H
InChIKey: CRPNQSVBEWWHIJ-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(O)c(O)c1O
LogP: 1.25 · 1.25
CAS Datenbank: 2144 · 2144-08-3(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzaldehyde, 2,3,4-trihydroxy- (2144-08-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (62.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 126 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 26-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20933

Hazard Classes and CategoriesAcute Tox. 4 (62.7%)

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29124990
RTECS-Nr.: CU8439800
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzaldehyde, 2,3,4-trihydroxy-: INACTIVE

Anwendungen · 2 Einträge

Beschreibung2,3, 4-trihydroxybenzaldehyde is an essential intermediate of the antiparkinson drug benserazide, which is a peripheral dopa decarboxylase inhibitor, usually benserazide: the L-dopa is prepared into a compound preparation at a ratio of 1:4, and has a remarkable effect of treating the Parkinson's disease.

Verwenden2,3,4-Trihydroxybenzaldehyde is a phenolic benzaldehyde with antibacterial activity.