Terephthalic acid

The Terephthalic acid is an organic compound with the formula C₈H₆O₄. The IUPAC name of this chemical is terephthalic acid. With the CAS registry number 100-21-0, it is also named as 1,4-Benzenedicarboxylic acid. The product's classification codes are Antioxidants; Drug / Therapeutic Agent; Free radical scavengers; Mutation data; Skin / Eye Irritant; TSCA Flag T [Subject to the Section 4 test rule under TSCA]. Besides, it is a white powder, which should be stored in a cool and ventilated place. It is used in the manufacture of synthetic resin, synthetic fibers, plasticizers and chromatography reagents.

Physical properties about Terephthalic acid are: (1)ACD/LogP: 2.00; (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: 205.267 °C; (17)Enthalpy of Vaporization: 67.722 kJ/mol; (18)Boiling Point: 392.373 °C at 760 mmHg.

Preparation: this chemical can be prepared by 1,4-dimethyl-benzene. This reaction will need reagent NHPI, Co(acac)₂, O₂ and solvent acetic acid. The reaction time is 12 hours with reaction temperature of 100 °C. The yield is about 23 %.

Uses of Terephthalic acid: it can be used to produce N,N'-p-phenylene-bis-carbamic acid diethyl ester by heating. It will need reagent polymer-supported diphenylphosphoryl azide, Et₃N and solvent benzene with reaction time of 24 hours. The yield is about 36%.

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. 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: c1cc(ccc1C(=O)O)C(=O)O
(2)InChI: InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
(3)InChIKey: KKEYFWRCBNTPAC-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
(5)Std. InChIKey: KKEYFWRCBNTPAC-UHFFFAOYSA-N

The toxicity data is as follows: