CAS No.636-46-4,4-Hydroxyisophthalic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	636-46-4
Name:	4-Hydroxyisophthalic acid
Article Data:	76

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
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%.

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.