Gallic acid monohydrate

Iupac Name：3,4,5-trihydroxybenzoic acid;hydrate

Molecular Weight：188.135

Modify Date.: 2022-10-26 09:50

Introduction: Gallic Acid is a phenolic acid with antioxidant activity. Gallic acid was found to protect human cells against oxidative damage and showed cytotoxicity against cancer cells. Gallic Acid and its esters also show antiviral and antifungal activities. View more+

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1. Names and Identifiers

1.1 Name: Gallic acid monohydrate
1.2 Synonyms: 3,4,5-Trihydroxybenzoic acid hydrate (1:1) 3,4,5-trihydroxybenzoic acid,hydrate Benzoic acid, 3,4,5-trihydroxy-, hydrate (1:1) Benzoic acid,3,4,5-trihydroxy-, hydrate (1:1) EINECS 205-749-9 GALLIC ACID, HYDRATE Gallic Acid, Monohydrate, Crystal, Reagent, ACS GALLIC ACID-1-HYDRATE MFCD00002510

1.3 CAS No.: 5995-86-8

1.4 CID: 24721416

1.5 EINECS(EC#): 611-919-7

1.6 Molecular Formula: C7H8O6 (isomer)

1.7 Inchi: InChI=1S/C7H6O5.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);1H2

1.8 InChkey: IUTKPPDDLYYMBE-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C(C=C(C(=C1O)O)O)C(=O)O.O

1.10 Isomers Smiles: C1=C(C=C(C(=C1O)O)O)C(=O)O.O

2. Properties

2.1 Density: 1.694

2.1 Melting point: 251℃

2.1 Boiling point: 596.6°C at 760 mmHg

2.1 Flash Point: 250 °C

2.1 Precise Quality: 188.03200

2.1 PSA: 107.22000

2.1 logP: 0.43730

2.1 Solubility: It is soluble in alcohol, ether, glycerol, acetone negligible in benzene, chloroform, petroleum ether.

2.2 Appearance: off-white to beige powder

2.3 Storage: Light Sensitive. Ambient temperatures.

2.4 Chemical Properties: Off-white to beige powder

2.5 Color/Form: White to cream

2.6 Water Solubility: 15 g/l (20 oC)

2.7 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Purification Methods: Crystallise gallic from water. The tri-O-acetyl derivative has m 172o (from MeOH), and the anilide has m 207o(from EtOH). [Beilstein 10 H 470, 10 IV 1993.] Gallic acid monohydrate Preparation Products And Raw materials Preparation Products

3.2 Usage: Gallic Acid is a phenolic acid with antioxidant activity. Gallic acid was found to protect human cells against oxidative damage and showed cytotoxicity against cancer cells. Gallic Acid and its esters also show antiviral and antifungal activities.

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 2

4.1 RTECS: LW7525000

4.1 Sensitive: Hygroscopic

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. Other Information

6.0 Usage: 3,4,5-Trihydroxybenzoic acid monohydrate is used in making dyes and inks, photographic developers and has been used as astringents in medically. It is also are used as antioxidants in foods.

6.1 Usage: This chemical is used for the?determination of cerium, titanium, phosphate and nitrite with the?spectrophotometry. It's also used in the manufacture of?thiazine dyes, oxazine dyes, drugs, etc.

6.2 Merck: 14,4345

6.3 BRN: 2050274

6.4 COX-2

Human Endogenous Metabolite

6.5 体外研究: Gallic acid is an antioxidant which can inhibit both COX-2. After 18?h treatment with Gallic acid, the number of viable neutrophils is dramatically decreased from 40.3% to 27.7%, highly comparable with 26.4% for untreated neutrophils. Gallic acid fails to attenuate isoproterenol-induced myocytolysis.

6.6 体内研究: The food intake (2.6±0.08 g/day, p=0.69) and the body weight (2.5±0.69 g, p=0.76) of the Gallic acid group do not differ significantly from those of the control group (food intake; 2.41±0.14 g/day and the body weight; 2.83±0.84 g/day). The blood glucose tolerance in the Gallic acid group is significantly improved after 2 weeks of treatment. The blood glucose tolerance of the Gallic acid group after a treatment period of 2 weeks is also significantly better than that of the control group at 90 and 120 min ( p<0.05). The serum triglyceride concentration in the Gallic acid group (0.67±0.03 mM, p<0.05) is significantly reduced relative to that of the control group (1.08±0.20 mM). The total cholesterol concentration is similar in the control (3.19±0.27 mM) and Gallic acid (3.01±0.18 mM) groups.

6.7 Chemical Properties: Off-white to beige powder

6.8 Uses: Gallic Acid is a phenolic acid with antioxidant activity. Gallic acid was found to protect human cells against oxidative damage and showed cytotoxicity against cancer cells. Gallic Acid and its esters also show antiviral and antifungal activities.

6.9 Uses: anti-hyperlipoproteinemic, selective, reversible, competitive inhibitor of 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) reductase

6.10 Uses: Gallic acid monohydrate may be used as a standard in the photometric determination of total phenolics content by Folin-Ciocalteu method.

7. Computational chemical data

Molecular Weight: 188.135g/mol
Molecular Formula: C₇H₈O₆
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 188.03208797
Monoisotopic Mass: 188.03208797
Complexity: 169
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 5
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 99
Heavy Atom Count: 13
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: 2
CACTVS Substructure Key Fingerprint: AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAAiAEGiMgJJzKCFRKAcQElwBUJmYfK7DTOIAABCAAAQABAAAIQAACAAAAAAAAAAA==