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| CAS No.: | 636-46-4 |
|---|---|
| Name: | 4-Hydroxyisophthalic acid |
| Molecular Structure: | |
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| Formula: | C8H6O5 |
| Molecular Weight: | 182.133 |
| Synonyms: | Isophthalicacid, 4-hydroxy- (6CI,7CI,8CI);4-Hydroxy-1,3-benzenedicarboxylic acid;4-Hydroxy-m-phthalic acid;4-Hydroxyisophthalic acid;Eupirina;NSC 2445; |
| EINECS: | 211-258-0 |
| Density: | 1.612 g/cm3 |
| Melting Point: | >300°C |
| Boiling Point: | 447.5 °C at 760 mmHg |
| Flash Point: | 238.6 °C |
| Solubility: | easily soluble in water |
| Appearance: | White powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-36 |
| PSA: | 94.83000 |
| LogP: | 0.78860 |
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Specification
The IUPAC name of 1,3-Benzenedicarboxylic acid, 4-hydroxy- (9CI) is 4-hydroxybenzene-1,3-dicarboxylic acid. With the CAS registry number 636-46-4, it is also named as 4-Hydroxyisophthalic acid. The product's categories are Phthalic Acids, Esters and Derivatives; API Intermediates. It is white powder which is easily soluble in water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.72; (4)ACD/LogD (pH 7.4): -2.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.666; (13)Molar Refractivity: 41.99 cm3; (14)Molar Volume: 112.9 cm3; (15)Polarizability: 16.64×10-24 cm3; (16)Surface Tension: 88.6 dyne/cm; (17)Enthalpy of Vaporization: 74.39 kJ/mol; (18)Vapour Pressure: 8.58E-09 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 6; (21)Exact Mass: 182.021523; (22)MonoIsotopic Mass: 182.021523; (23)Topological Polar Surface Area: 94.8; (24)Heavy Atom Count: 13; (25)Complexity: 225.
Preparation of1,3-Benzenedicarboxylic acid, 4-hydroxy- (9CI): It can be obtained by 4-benzyloxy-isophthalic acid. This reaction needs catalytic agent palladium-charcoal, reagent sodium hypophosphate and solvent ethanol, H2O by heating. The reaction time is 2.5 hours. The yield is 95%.
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Uses of 1,3-Benzenedicarboxylic acid, 4-hydroxy- (9CI): It can react with 2-methyl-propan-1-ol to get 4-hydroxy-isophthalic acid 1-isobutyl ester, 4-hydroxy-isophthalic acid 3-isobutyl ester and 4-hydroxy-isophthalic acid diisobutyl ester. This reaction needs reagent 4-borono-N-methylpyridinium iodide by heating. The reaction time is 20 hours. The yield is 84%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1cc(ccc1O)C(=O)O
2. InChI:InChI=1/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
3. InChIKey:BCEQKAQCUWUNML-UHFFFAOYAG
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 1300mg/kg (1300mg/kg) | Farmaco, Edizione Scientifica. Vol. 16, Pg. 200, 1961. | |
| rat | LD50 | intraperitoneal | 1071mg/kg (1071mg/kg) | British Journal of Pharmacology and Chemotherapy. Vol. 11, Pg. 20, 1956. |