5-TERT-BUTYLISOPHTHALIC ACID

The 5-tert-Butylisophthalic acid is an organic compound with the formula C₁₂H₁₄O₄. The IUPAC name of this chemical is 5-tert-butylbenzene-1,3-dicarboxylic acid. With the CAS registry number 2359-09-3, it is also named as Isophthalic acid, 5-tert-butyl-. The product's categories are Phthalic Acids, Esters and Derivatives; Carboxylic Acid Monomers; Monomers; Polymer Science. It is white to very slightly yellow fine cryst. powder.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): -0.79; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.18; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.559; (13)Molar Refractivity: 58.5 cm³; (14)Molar Volume: 181.1 cm³; (15)Polarizability: 23.19×10^-24 cm³; (16)Surface Tension: 49 dy; (17)Enthalpy of Vaporization: 68.63 kJ/mol; (18)Vapour Pressure: 4.09E-07 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 222.089209; (21)MonoIsotopic Mass: 222.089209; (22)Topological Polar Surface Area: 74.6; (23)Heavy Atom Count: 16; (24)Complexity: 268.

Uses of 5-tert-Butylisophthalic acid: It can react with ethane-1,2-diamine to get 1,3-Bis(4,5-dihydro-1H-imidazol-2-yl)-5-tert-butylbenzene. This reaction needs reagent H₂NCH₂CH₂NH₂*2HCl, p-TsOH and solvent bis-(2-hydroxy-ethyl) ether by heating. The reaction time is 3 hours. The yield is 63%.

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 gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1cc(cc(C(=O)O)c1)C(C)(C)C
2. InChI:InChI=1/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16) 
3. InChIKey:BJLUCDZIWWSFIB-UHFFFAOYAU