3,4-二羟基苯甲酸

Description

3,4-Dihydroxybenzoic acid · CAS 99-50-3 · C7H6O4. UNII 36R5QJ8L4B. Melting Point: 221; Melting Point: 221 °C; Solubility: 18200.

Identification

CAS Registry Number	99-50-3
PubChem CID	72
Molecular formula	C7H6O4
IUPAC name	3,4-dihydroxybenzoic acid
UNII (FDA)	36R5QJ8L4B
FEMA number	4430
JECFA number	2278

Computed Descriptors

Molecular Weight	154.12
XLogP3	1.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	154.02660867
Monoisotopic Mass	154.02660867
Topological Polar Surface Area	77.8
Heavy Atom Count	11
Formal Charge	0

Physical & Chemical Properties

Melting Point	221
Melting Point	221 °C
Solubility	18200
Solubility	18.2 mg/mL at 14 °C
Vapor Pressure	0.0000021 [mmHg]
LogP	0.86
LogP	0.99
Dissociation Constants	4.26 (at 25 °C)
Collision Cross Section	122.9 Ų [M-H]-

Physical description & handling notes

• White to brownish solid; Discolored by air; [Merck Index]
• Solid
• Light brown solid
• Soluble
• Soluble (in ethanol)
• 122.3 Ų [M+H-H2O]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Balsamic; At low levels can alter the perception of sweetness and alter the perception of various flavor chara No safety concern at current levels of intake when used as a flavouring agent

GHS Hazard Classification

Reported hazard statements	H315 (100%), H319 (100%), H335 (99.3%)

Documented Uses

• Present in wheat grains and many other plants; [Merck Index]
• Synthetic Polymer MALDI Matrix Compounds
• Flavoring Agents -> JECFA Flavorings Index
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved.
• Protocatehuic acid is a known human metabolite of 3,4-dihydroxyphenylacetic acid.

Synonyms

3,4-DIHYDROXYBENZOIC ACID; protocatechuic acid; 99-50-3; 4-Carboxy-1,2-dihydroxybenzene; Protocatehuic acid; 4,5-Dihydroxybenzoic acid; DTXSID4021212; 36R5QJ8L4B; NSC-16631; DTXCID601212; FEMA NO. 4430; CHEBI:36062; RefChem:25857; 202-760-0; protocatechuate; Benzoic acid, 3,4-dihydroxy-

Frequently Asked Questions

What are the CAS number and molecular formula of 3,4-Dihydroxybenzoic acid?

CAS 99-50-3; molecular formula C7H6O4; molecular weight — g/mol.

What other names is 3,4-Dihydroxybenzoic acid known by?

3,4-DIHYDROXYBENZOIC ACID, protocatechuic acid, 99-50-3, 4-Carboxy-1,2-dihydroxybenzene, Protocatehuic acid, 4,5-Dihydroxybenzoic acid.

What is the regulatory status of 3,4-Dihydroxybenzoic acid?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is 3,4-Dihydroxybenzoic acid classified as hazardous?

Hazard statements reported: H315, H319, H335.

What are the key physical properties of 3,4-Dihydroxybenzoic acid?

Melting Point: 221; Melting Point: 221 °C; Solubility: 18200; Solubility: 18.2 mg/mL at 14 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.