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5-Hydroxyisophthalic acid

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Name

5-Hydroxyisophthalic acid

EINECS 210-565-7
CAS No. 618-83-7 Density 1.612 g/cm3
PSA 94.83000 LogP 0.78860
Solubility 0.6g/L(15 oC) Melting Point 298-302 °C(lit.)
Formula C8H6O5 Boiling Point 516.9 °C at 760 mmHg
Molecular Weight 182.133 Flash Point 280.5 °C
Transport Information N/A Appearance white to slightly yellow powder
Safety 26-37/39-24/25-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 618-83-7 (5-Hydroxyisophthalic acid) Hazard Symbols IrritantXi
Synonyms

Isophthalicacid, 5-hydroxy- (6CI,7CI,8CI);3,5-Dicarboxyphenol;5-Hydroxy-1,3-benzenedicarboxylic acid;NSC 302088;

Article Data 21

5-Hydroxyisophthalic acid Specification

The IUPAC name of 1,3-Benzenedicarboxylicacid, 5-hydroxy- is 5-hydroxybenzene-1,3-dicarboxylic acid. With the CAS registry number 618-83-7, it is also named as 5-Hydroxyisophthalic acid. The product's categories are Benzene Derivatives; Phthalic Acids, Esters and Derivatives; Organic Acids; Building Blocks for Dendrimers; Functional Materials; C8; Carbonyl Compounds; Carboxylic Acids. It is white to slightly yellow powder which should be sealed in the container and avoided direct sunshine.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.67; (4)ACD/LogD (pH 7.4): -2.54; (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: 83.07 kJ/mol; (18)Vapour Pressure: 1.65E-11 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 2; (21)Exact Mass: 182.021523; (22)MonoIsotopic Mass: 182.021523; (23)Topological Polar Surface Area: 94.8; (24)Heavy Atom Count: 13; (25)Complexity: 203.

Uses of 1,3-Benzenedicarboxylicacid, 5-hydroxy-: It is used as intermediate of pesticide and pharmaceutical. And it also can react with methanol to get 5-hydroxy-isophthalic acid dimethyl ester. This reaction needs reagent hydrogen chloride.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should avoid contact with skin and eyes. 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(cc(O)c1)C(=O)O
2. InChI:InChI=1/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 6900mg/kg (6900mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(2), Pg. 52, 1983.

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