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| CAS No.: | 610-02-6 |
|---|---|
| Name: | 2,3,4-Trihydroxybenzoic acid |
| Article Data: | 25 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6O5 |
| Molecular Weight: | 170.122 |
| Synonyms: | 2,3,4-Trihydroxybenzenecarboxylicacid;Benzoic acid,2,3,4-trihydroxy-;4-Pyrogallolcarboxylic acid;NSC 27436;Pyrogallol-4-carboxylic acid; |
| EINECS: | 210-205-9 |
| Density: | 1.749 g/cm3 |
| Melting Point: | 205 °C (dec.) |
| Boiling Point: | 437.524 °C at 760 mmHg |
| Flash Point: | 232.543 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | white-like crystal |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 97.99000 |
| LogP: | 0.50160 |
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- 610-02-6
2,3,4-trihydroxybenzoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 2.5h; | 96% |
| Conditions | Yield |
|---|---|
| bei der Kalischmelze; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; dihydrogen peroxide |
| Conditions | Yield |
|---|---|
| With water; sodium hydrogencarbonate; sodium sulfate | |
| With potassium hydrogencarbonate at 160 - 170℃; im Leuchtgas-Strom; |
- 87-66-1
2-hydroxyresorcinol
A
- 610-02-6
2,3,4-trihydroxybenzoic acid
B
- 27163-60-6
4,5,6-trihydroxyisophthalic acid
| Conditions | Yield |
|---|---|
| With ammonium carbonate; water at 130℃; |
| Conditions | Yield |
|---|---|
| With water (γ-irradiation); | |
| With ferrous(II) sulfate heptahydrate; dihydrogen peroxide In water at 20℃; pH=2.5; Fenton reaction; UV-irradiation; |
| Conditions | Yield |
|---|---|
| at 115℃; | |
| With diphenylamine | |
| at 115℃; |
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Specification
2,3,4-Trihydroxybenzoic acid is an organic compound with the formula C7H6O5, and its systematic name is the same with the product name. With the CAS registry number 610-02-6, it is also named as Pyrogallol-4-carboxylic acid. It belongs to the product categories of Fine Chemical & Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. Its EINECS number is 210-205-9. In addition, the molecular weight is 170.12. Its classification code is Drug / Therapeutic Agent. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it is used as a pharmaceutical intermediate.
Physical properties of 2,3,4-Trihydroxybenzoic acid are: (1)ACD/LogP: 1.315; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.61; (4)ACD/LogD (pH 7.4): -1.85; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 97.99 Å2; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 38.828 cm3; (15)Molar Volume: 97.252 cm3; (16)Polarizability: 15.393×10-24cm3; (17)Surface Tension: 109.28 dyne/cm; (18)Density: 1.749 g/cm3; (19)Flash Point: 232.543 °C; (20)Enthalpy of Vaporization: 73.165 kJ/mol; (21)Boiling Point: 437.524 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Uses of 2,3,4-Trihydroxybenzoic acid: it can be used to produce 4-Nitro-pyrogallol at the temperature of 50 - 60 °C. It will need reagent cerium(IV) ammonium nitrate and solvent acetonitrile with the reaction time of 15 min. The yield is about 70%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(O)c(O)c(O)cc1
(2)Std. InChI: InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
(3)Std. InChIKey: BRRSNXCXLSVPFC-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 800mg/kg (800mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 196, Pg. 478, 1976. |