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| CAS No.: | 149-91-7 |
|---|---|
| Name: | Gallic acid |
| Article Data: | 187 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6O5 |
| Molecular Weight: | 170.122 |
| Synonyms: | Kyselina gallova [Czech];Gallate;Pyrogallol-5-carboxylic acid;Benzoic acid, 3,4,5-trihydroxy-;3,4,5-Trihydroxybenzoic acid;Kyselina 3,4,5-trihydroxybenzoova [Czech];3,4,5-Trihydroxybenzoate;Gallic acid, tech.;Benzoic acid,3,4,5-trihydroxy-; |
| EINECS: | 205-749-9 |
| Density: | 1.749 g/cm3 |
| Melting Point: | 252 °C (dec.)(lit.) |
| Boiling Point: | 501.1 °C at 760 mmHg |
| Flash Point: | 271 °C |
| Solubility: | 12 g/L in cold water |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 97.99000 |
| LogP: | 0.50160 |
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- 149-91-7
3,4,5-trihydroxybenzoic acid
| Conditions | Yield |
|---|---|
| With water at 80℃; for 6h; Reagent/catalyst; | 96.99% |
| Conditions | Yield |
|---|---|
| With water at 60℃; for 6h; Reagent/catalyst; | A n/a B 91.5% |
| Conditions | Yield |
|---|---|
| With pyridinium hydrobromide perbromide In xylene for 1.5h; Heating; | 75% |
| With hydrogen iodide |
- 2922-42-1
(-)-3-dehydroshikimic acid
A
- 99-50-3
3,4-Dihydroxybenzoic acid
B
- 149-91-7
3,4,5-trihydroxybenzoic acid
| Conditions | Yield |
|---|---|
| With copper diacetate In water; acetic acid at 40℃; for 36h; Oxidation; aromatization; | A 0.7% B 62% |
| With copper diacetate; oxygen; zinc(II) oxide In acetic acid at 50℃; under 760.051 Torr; for 14h; Kinetics; Product distribution; Further Variations:; Reagents; Oxidation; aromatization; |
- 71-23-8
propan-1-ol
- 99-24-1
methyl galloate
A
- 121-79-9
Propyl gallate
B
- 149-91-7
3,4,5-trihydroxybenzoic acid
| Conditions | Yield |
|---|---|
| With tannase from Lactobacillus plantarum immobilised on glyoxyl-agarose at 25℃; pH=5; aq. acetate buffer; Enzymatic reaction; | A 55% B n/a |
- 13677-79-7
gallaldehyde
- 149-91-7
3,4,5-trihydroxybenzoic acid
| Conditions | Yield |
|---|---|
| With potassium bromate; hydrogenchloride; potassium bromide In water for 12h; Time; | 53% |
| Conditions | Yield |
|---|---|
| With recombinant lipase B from Candida antarctica, expressed in Aspergillus niger, and immobilized on a macroporous hydrophobic resin In neat (no solvent) at 70℃; for 120h; Catalytic behavior; Time; Enzymatic reaction; | A n/a B 33.02% |
| Conditions | Yield |
|---|---|
| With water at 60℃; for 4h; | A 24.7% B 3.3% C 5.6% D 5.6% |
| Conditions | Yield |
|---|---|
| With sodium dihydrogenphosphate at 25℃; for 0.25h; pH=7; Glovebox; | 15% |
| Multi-step reaction with 2 steps 1: bromine 2: bei der Kalischmelze View Scheme |
- 2922-42-1
(-)-3-dehydroshikimic acid
A
- 99-50-3
3,4-Dihydroxybenzoic acid
B
- 99-14-9
tricarallylic acid
C
- 149-91-7
3,4,5-trihydroxybenzoic acid
D
- 184105-29-1
dihydrogallic acid
E
- 87-66-1
2-hydroxyresorcinol
| Conditions | Yield |
|---|---|
| With air; Na1.5H1.5PO4 at 40℃; for 50h; Rate constant; Mechanism; other oxidant, var. time; | A 12 % Spectr. B 14 % Spectr. C 13% D n/a E 3 % Spectr. |
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Chemistry
Molecular Structure of Gallic acid (CAS NO.149-91-7):
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IUPAC Name: 3,4,5-trihydroxybenzoic acid
Empirical Formula: C7H6O5
Molecular Weight: 170.1195
H bond acceptors: 5
H bond donors: 4
Freely Rotating Bonds: 4
Polar Surface Area: 53.99 ?2
Index of Refraction: 1.73
Molar Refractivity: 38.82 cm3
Molar Volume: 97.2 cm3
Surface Tension: 109.2 dyne/cm
Density: 1.749 g/cm3
Flash Point: 271 °C
Enthalpy of Vaporization: 81.07 kJ/mol
Boiling Point: 501.1 °C at 760 mmHg
Vapour Pressure: 7.32E-11 mmHg at 25°C
EINECS: 205-749-9
Melting point: 252 °C (dec.)(lit.)
Water Solubility: 12 g/L cold water
Merck: 14,4345
BRN: 2050274
Stability: Stability Stable, but may discolour upon exposure to light. Hygroscopic. Incompatible with strong oxidizing agents, strong bases, acid chlorides, acid anhydrides.
Product Categories: Pharmaceutical Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts
InChI
InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
Smiles
c1(cc(c(O)c(c1)O)O)C(O)=O
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 4300mg/kg (4300mg/kg) | Pharmacology and Toxicology Vol. 64, Pg. 247, 1989. | |
| mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02597, | |
| rabbit | LD50 | oral | 5gm/kg (5000mg/kg) | LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA KIDNEY, URETER, AND BLADDER: OTHER CHANGES LIVER: OTHER CHANGES | American Journal of Veterinary Research. Vol. 23, Pg. 1264, 1962. |
| rat | LDLo | subcutaneous | 5gm/kg (5000mg/kg) | Journal of Agricultural and Food Chemistry. Vol. 17, Pg. 497, 1969. |
Consensus Reports
Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Safety Profile
Poison by intravenous route. Moderately toxic by intraperitoneal route. Mildly toxic by ingestion. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 2
RTECS: LW7525000
F: 8-9-23
Specification
Gallic acid , with CAS number of 149-91-7, can be called 3,4,5-Trihydroxybenzoesäure ; 3,4,5-trihydroxy-Benzoic acid ; Acid, Gallic ; Acide 3,4,5-trihydroxybenzoïque ; benzoic acid, 3,4,5-trihydroxy- . It is a white powder, Gallic acid do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids. These materials are incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Such heating may initiate polymerization of the organic compound. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid.
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