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HCID 72Erstellt: 23. Oktober 2026

3,4-Dihydroxybenzoesure

3,4-DIHYDROXYBENZOIC ACID · protocatechuate · Protocatechoic Acid · Hypogallic acid · 3,4-Dihydroxybenzoic · PROTOCATECHUIC ACID(P) · Protocatechuic aci · 3,4-Dihydroxybenzoic acid,97%

https://huagongshe.com/de/chemical/72

Molekülstruktur von 3,4-Dihydroxybenzoesure

Identifikatoren & physikalische Daten

CAS No.99-50-3
SummenformelC7H6O4
Durchschnittliche Molmasse154,12 g/mol
Monoisotopische Masse154,02660867 g/mol
SMILESO=C(O)c1ccc(O)c(O)c1
InChIKeyYQUVCSBJEUQKSH-UHFFFAOYSA-N
PubChem CID72
ChEMBLCHEMBL37537
ChEBICHEBI:36062
EC No.202-760-0
DTXSIDDTXSID4021212
Lokaler Name3,4-Dihydroxybenzoesure

Chemische & physikalische Eigenschaften

XLogP1,1
Polarare Oberfläche (TPSA)77,8
H-Brücken-Donoren3
H-Brücken-Akzeptoren4
Frei drehbare Bindungen1
Schwere Atome11
Formalladung0
Komplexität157
StoffklassenBiological Agents -> Plant Oils and Extracts
ArzneimittelPharmaceuticals -> Listed in ZINC15
LogP (Verteilungskoeffizient)0.86
LebensmittelzusatzstoffeFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
AromastoffeEU Flavoring substances
Löslichkeit18.2 mg/mL at 14 °CSolubleSoluble (in ethanol)20g/lSoluble in hot alcohol and ether. Slightly soluble in water.
Endocrine DisruptorsPotential endocrine disrupting compound
Schmelzpunkt221 °C197-200 °C (dec.) (lit.)
Dampfdruck0.0000021 [mmHg]
Physical DescriptionWhite to brownish solidDiscolored by air[Merck Index]Light brown solid
Dissociation Constants4.26 (at 25 °C)
Collision Cross Section122.3 Ų [M+H-H2O]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]122.9 Ų [M-H]-
Siedepunkt237.46°C (rough estimate)
Dichte1.54
Brechungsindex1.6400 (estimate)
FEMA4430 | 3,4-DIHYDROXYBENZOIC ACID
LagerbedingungenStore below +30°C.
pKa (Säurekonstante)4.48(at 25℃)
AggregatzustandFine Crystalline Powder
FarbeBeige to brown
pH3.78(1 mM solution)3.25(10 mM solution)2.74(100 mM solution)
Geruchat 100.00 %. mild phenolic balsamic
Geruchsartphenolic
Merck14,7894
JECFA Number2278
BRN1448841
StabilitätStable. Incompatible with strong oxidizing agents, strong bases.
Kosmetik-Inhaltsstoffe FunktionenSKIN PROTECTING
InChI1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKeyYQUVCSBJEUQKSH-UHFFFAOYSA-N
SMILESOC(=O)c1ccc(O)c(O)c1
LogP (Verteilungskoeffizient)1.16
CAS Datenbank99-50-3(CAS DataBase Reference)
EPA chemische InformationenProtocatechuic acid (99-50-3)

Sicherheit & Vorschriften

GHS-EinstufungWarningH315 (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 140 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische InformationenCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzoic acid, 3,4-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard
GefahrenübersichtCauses other liver changes and multiple enzyme effects in 28-day intermittent oral studies of ratsIntraperitoneal LD50 (mouse) > 800 mg/kg[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Wassergefährdungsklasse (WGK)3
Zollcode29182990
RTECS-Nr.UL0560000
R-Sätze (R)36/37/38
GefahrensymboleXi
Sicherheitshinweise (S)26-36-37/39
Lagerklasse11 - Combustible Solids
GefahrenklasseEye Irrit. 2Skin Irrit. 2STOT SE 3

Anwendungen & Verwendung

Verwenden

3,4-Dihydroxybenzoic Acid is a metabolite of polyphenols such as Phloretin (P339000) and Quercetin (Q509500).