Isophthalic acid

The Isophthalic acid is an organic compound with the formula C₈H₆O₄. The IUPAC name of this chemical is benzene-1,3-dicarboxylic acid. With the CAS registry number 121-91-5, it is also named as 1,2-Benzenedicarboxylic acid. The product's classification code is Skin / Eye Irritant. Mixed with terephthalic acid, isophthalic acid is used in the production of resins for drink bottles.

Physical properties about Isophthalic acid are: (1)ACD/LogP: 0.88  ; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 74.6 Å²; (10)Index of Refraction: 1.618; (11)Molar Refractivity: 40.113 cm³; (12)Molar Volume: 114.493 cm³; (13)Polarizability: 15.902×10^-24cm³; (14)Surface Tension: 70.304 dyne/cm; (15)Density: 1.451 g/cm³; (16)Flash Point: 196.749 °C; (17)Enthalpy of Vaporization: 66.051 kJ/mol; (18)Boiling Point: 378.274 °C at 760 mmHg.

Preparation: this chemical can be prepared by benzene-1,3-dicarbaldehyde. This reaction will need reagent potassium permanganate.

Uses of Isophthalic acid: it can be used to produce isophthalic acid dimethyl ester. It will need reagent hydrogen chloride.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(c(c1)C(=O)O)C(=O)O
(2)InChI: InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
(3)InChIKey: XNGIFLGASWRNHJ-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
(5)Std. InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N

The toxicity data is as follows: