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| CAS No.: | 83-30-7 |
|---|---|
| Name: | 2,4,6-Trihydroxybenzoic acid |
| Molecular Structure: | |
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| Formula: | C7H6O5 |
| Molecular Weight: | 170.122 |
| Synonyms: | 2,4,6-Trihydroxybenzenecarboxylicacid;NSC 36720;Phloroglucinic acid;Phloroglucinolcarboxylic acid; |
| EINECS: | 201-467-5 |
| Density: | 1.749 g/cm3 |
| Melting Point: | ~210 °C (dec.) |
| Boiling Point: | 426.5 °C at 760 mmHg |
| Flash Point: | 225.9 °C |
| Appearance: | Light beige crystalline powder. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-26-37/39 |
| PSA: | 97.99000 |
| LogP: | 0.50160 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The IUPAC name of this chemical is 2,4,6-Trihydroxybenzoic acid. With the CAS registry number 83-30-7 and EINECS registry number 201-467-5, it is also named as benzoic acid, 2,4,6-trihydroxy-. In addition, the molecular formula is C7H6O5. It is a trihydroxybenzoic acid. Besides, it is a catechin degradation product excreted by the bacterium Acinetobacter calcoaceticus. And it should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 1.80; (2)ACD/LogD (pH 5.5): -1.35; (3)ACD/LogD (pH 7.4): -1.37; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 53.99 Å2; (12)Index of Refraction: 1.73; (13)Molar Refractivity: 38.82 cm3; (14)Molar Volume: 97.2 cm3; (15)Polarizability: 15.39 ×10-24cm3; (16)Surface Tension: 109.2 dyne/cm; (17)Density: 1.749 g/cm3; (18)Flash Point: 225.9 °C; (19)Enthalpy of Vaporization: 71.82 kJ/mol; (20)Boiling Point: 426.5 °C at 760 mmHg; (21)Vapour Pressure: 4.93E-08 mmHg at 25°C.
Uses of 2,4,6-Trihydroxybenzoic acid: it can react with sulfuric acid dimethyl ester to get 2,4,6-trimethoxy-benzoic acid methyl ester. This reaction will need reagent K2CO3 and solvent acetone. The reaction time is 26 hours at reaction temperature of 42-45 °C. The yield is about 48%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. During using it, wear gloves and eye/face protection and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition, you should not breathe dust.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(O)cc(O)cc1O
(2)InChI: InChI=1/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)
(3)InChIKey: IBHWREHFNDMRPR-UHFFFAOYAP
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. |