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618-83-7

Basic Information
CAS No.: 618-83-7
Name: 5-Hydroxyisophthalic acid
Article Data: 21
Molecular Structure:
Molecular Structure of 618-83-7 (5-Hydroxyisophthalic acid)
Formula: C8H6O5
Molecular Weight: 182.133
Synonyms: Isophthalicacid, 5-hydroxy- (6CI,7CI,8CI);3,5-Dicarboxyphenol;5-Hydroxy-1,3-benzenedicarboxylic acid;NSC 302088;
EINECS: 210-565-7
Density: 1.612 g/cm3
Melting Point: 298-302 °C(lit.)
Boiling Point: 516.9 °C at 760 mmHg
Flash Point: 280.5 °C
Solubility: 0.6g/L(15 oC)
Appearance: white to slightly yellow powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39-24/25-36
PSA: 94.83000
LogP: 0.78860
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    CAS Number: 618-83-7 Molecular formula: C8H6O5 Molecular Weight: 182.13 EINECS number: 210-565-7 Related Categories: Benzene derivatives;Phthalic Acids, Esters and Derivatives;Organic acids;

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  • 5-Hydroxyisophthalic acid CAS No.618-83-7

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    5-Hydroxyisophthalic acid CAS No.618-83-7

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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.