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Gallic acid monohydrate structure
Gallic acid monohydrate structure

Gallic acid monohydrate

Iupac Name:3,4,5-trihydroxybenzoic acid;hydrate
CAS No.: 5995-86-8
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+
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

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==
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