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636-46-4

Basic Information
CAS No.: 636-46-4
Name: 1,3-Benzenedicarboxylic acid, 4-hydroxy- (9CI)
Molecular Structure:
Molecular Structure of 636-46-4 (1,3-Benzenedicarboxylic acid, 4-hydroxy- (9CI))
Formula: C8H6O5
Molecular Weight: 182.1302
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: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39-36
Transport Information:
PSA: 94.83000
LogP: 0.78860
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  • 4-Hydroxyisophthalic Acid

  • Casno:

    636-46-4

    4-Hydroxyisophthalic Acid

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  • 1,3-Benzenedicarboxylic acid, 4-hydroxy- (9CI)

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    636-46-4

    1,3-Benzenedicarboxylic acid, 4-hydroxy- (9CI)

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  • 636-46-4

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  • 636-46-4

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  • 1,3-Benzenedicarboxylic acid, 4-hydroxy- (9CI) cas  636-46-4

  • Casno:

    636-46-4

    1,3-Benzenedicarboxylic acid, 4-hydroxy- (9CI) cas 636-46-4

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    1,3-Benzenedicarboxylic acid, 4-hydroxy- (9CI) cas 636-46-4Appearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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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%.

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%.


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.