3,4-Dihydroxybenzoic acid

Iupac Name：3,4-dihydroxybenzoic acid

CAS No.: 99-50-3

Molecular Weight：154.12014

Modify Date.: 2022-11-11 18:09

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

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1. Names and Identifiers

1.1 Name: 3,4-Dihydroxybenzoic acid
1.2 Synonyms: 3,4-dihydroxybenzoate 3,4-dihydroxy-benzoic acid 4,5-Dihydroxybenzoic acid 4-Carboxy-1,2-dihydroxybenzene Benzoic acid, 3,4-dihydroxy- Benzoic acid,3,4-dihydroxy EINECS 202-760-0 MFCD00002509 protocatechuate protocatechuic acid Protocatehuic acid protochatechuic acid

1.3 CAS No.: 99-50-3

1.4 CID: 72

1.5 EINECS(EC#): 202-760-0

1.6 Molecular Formula: C7H6O4 (isomer)

1.7 Inchi: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

1.8 InChkey: YQUVCSBJEUQKSH-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=C(C=C1C(=O)O)O)O

1.10 Isomers Smiles: C1=CC(=C(C=C1C(=O)O)O)O

2. Properties

2.1 Density: 1.559

2.1 Melting point: 198-202℃

2.1 Boiling point: 410.7 oC at 760 mmHg

2.1 Refractive index: 1.6400 (estimate)

2.1 Flash Point: 410.7 oC at 760 mmHg

2.1 Precise Quality: 154.02700

2.1 PSA: 77.76000

2.1 logP: 0.79600

2.1 Solubility: 20g/l

2.2 Appearance: tan to grey solid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: white to light yellow crystal powder

2.5 Color/Form: Beige to brown

2.6 pKa: 4.48(at 25℃)

2.7 Water Solubility: Very soluble

2.8 Stability: Stable. Incompatible with strong oxidizing agents, strong bases.

2.9 StorageTemp: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 Definition: ChEBI: A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. 3,4-Dihydroxybenzoic acid Preparation Products And Raw materials Raw materials

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

4. Safety and Handling

4.1 Symbol: GHS07;

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Declaration: H315; H319; H335

4.1 RIDADR: 25kgs

4.1 Caution Statement: P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: UL0560000

4.1 Safety: Moderately toxic by intraperitoneal route. Human mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
Hazard Codes:?Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S37/39:Wear suitable gloves and eye/face protection.

4.2 Sensitive: Air Sensitive

4.3 Specification: ?3,4-Dihydroxybenzoic acid , its cas register number is 99-50-3. It also can be called Protocatechuic acid?.?3,4-Dihydroxybenzoic acid (CAS NO.99-50-3) has mixed effects on normal and cancer cells in in vitro and in vivo studies. It has been reported to induce apoptosis of human leukemia cells, as well as malignant HSG1 cells taken from human oral cavities,but?it was found to have mixed effects on TPA-induced mouse skin tumours.
?

4.4 Toxicity: IPR-MUS LD50 > 800 mg kg-1

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in DMSO-d6

13C NMR : Predict

1H NMR : 400 MHz in DMSO-d6

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

7. Synthesis Route

99-50-3Total: 32 Synthesis Route

99-96-7 353 Suppliers

99-50-3 278 Suppliers

123-31-9 435 Suppliers

Literatures:
Helvetica Chimica Acta, , vol. 3, p. 37
Yield: null

51-43-4

99-50-3 278 Suppliers

120-80-9 163 Suppliers

Literatures:
Chem. Zentralbl., , vol. 72, # II p. 1355 Monatshefte fuer Chemie, , vol. 24, p. 268,276
Yield: null

99-96-7 353 Suppliers

99-50-3 278 Suppliers

89-86-1 207 Suppliers

123-31-9 435 Suppliers

Literatures:
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, , vol. 83, # 10 p. 3177 - 3188
Yield: null

View all

8. Other Information

8.0 Usage: 3,4-Dihydroxybenzoic acid is a metabolite of polyphenols such as phloretin and quercetin. It is also a phenolic acid antioxidant present in fruits, vegetables and nuts. Further, it is found to be an efficacious chemopreventive agent in several carcinogenesis models. In addition to this, it acts as an anti-inflammatory agent.

8.1 Merck: 14,7894

8.2 BRN: 1448841

8.3 Chemical Properties: white to light yellow crystal powder

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

8.5 Uses: A phenolic acid antioxidant and chemopreventive agent

8.6 Definition: ChEBI: A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4.

9. Computational chemical data

Molecular Weight: 154.12014g/mol
Molecular Formula: C₇H₆O₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 154.02660867
Monoisotopic Mass: 154.02660867
Complexity: 157
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 77.8
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAIiAEGiMgJJjKCFRKAcQEkwBEJmYfK7DTOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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