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HCID 19829Erstellt: 28. Oktober 2026

4,5-Dihydroxy-m-anissure

4,5-DIHYDROXY-3-METHOXYBENZOIC ACID · 3-O-METHYLGALLATE · RARECHEM AL BE 0702 · 3-O-methylgallicaci · 5-Methoxygallic acid · S-Diacetyl-L-cysteine · 5-HYDROXYVANILLIC ACID · 3-O-METHYL GALLIC ACID

https://huagongshe.com/de/chemical/19829

Molekülstruktur von 4,5-Dihydroxy-m-anissure

Identifikatoren & physikalische Daten

CAS No.	3934-84-7
Summenformel	C8H8O5
Durchschnittliche Molmasse	184,15 g/mol
Monoisotopische Masse	184,03717335 g/mol
SMILES	COc1cc(C(=O)O)cc(O)c1O
InChIKey	KWCCUYSXAYTNKA-UHFFFAOYSA-N
PubChem CID	19829
ChEMBL	CHEMBL5283256
ChEBI	CHEBI:28647
EC No.	223-512-8
DTXSID	DTXSID10192561
Lokaler Name	4,5-Dihydroxy-m-anissure

Chemische & physikalische Eigenschaften

XLogP	0,7
Polarare Oberfläche (TPSA)	87
H-Brücken-Donoren	3
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	2
Schwere Atome	13
Formalladung	0
Komplexität	193
Schmelzpunkt	220℃
Siedepunkt	433.7±45.0 °C(Predicted)
Dichte	1.499±0.06 g/cm3 (20 ºC 760 Torr)
Lagerbedingungen	Inert atmosphere,Room Temperature
Löslichkeit	DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)Water: 2.2 mg/mL (11.95 mM)
Aggregatzustand	Solid
pKa (Säurekonstante)	4.33±0.10(Predicted)
Farbe	Off-White to Pale Brown
InChI	InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
InChIKey	KWCCUYSXAYTNKA-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC(OC)=C(O)C(O)=C1
LogP (Verteilungskoeffizient)	1.190 (est)
CAS Datenbank	3934-84-7(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Acute Tox. 4 (33.3%)Skin Irrit. 2 (33.3%)Eye Irrit. 2 (66.7%)
Wassergefährdungsklasse (WGK)	WGK 3
R-Sätze (R)	36/37/38-36
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-36/37/39
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Eye Irrit. 2

CAS No.

3934-84-7

Summenformel

C8H8O5

Durchschnittliche Molmasse

184,15 g/mol

Monoisotopische Masse

184,03717335 g/mol

SMILES

COc1cc(C(=O)O)cc(O)c1O

InChIKey

KWCCUYSXAYTNKA-UHFFFAOYSA-N

PubChem CID

19829

ChEMBL

CHEMBL5283256

ChEBI

CHEBI:28647

EC No.

223-512-8

DTXSID

DTXSID10192561

Lokaler Name

4,5-Dihydroxy-m-anissure

Chemische & physikalische Eigenschaften

XLogP

0,7

Polarare Oberfläche (TPSA)

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

193

Schmelzpunkt

220℃

Siedepunkt

433.7±45.0 °C(Predicted)

Dichte

1.499±0.06 g/cm3 (20 ºC 760 Torr)

Lagerbedingungen

Inert atmosphere,Room Temperature

Löslichkeit

DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)Water: 2.2 mg/mL (11.95 mM)

Aggregatzustand

Solid

pKa (Säurekonstante)

4.33±0.10(Predicted)

Farbe

Off-White to Pale Brown

InChI

InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)

InChIKey

KWCCUYSXAYTNKA-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC(OC)=C(O)C(O)=C1

LogP (Verteilungskoeffizient)

1.190 (est)

CAS Datenbank

3934-84-7(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung

WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard Classes and Categories

Acute Tox. 4 (33.3%)Skin Irrit. 2 (33.3%)Eye Irrit. 2 (66.7%)

Wassergefährdungsklasse (WGK)

WGK 3

R-Sätze (R)

36/37/38-36

Gefahrensymbole

Sicherheitshinweise (S)

26-36/37/39

Lagerklasse

11 - Combustible Solids

Gefahrenklasse

Eye Irrit. 2