DIMETHYL 5-IODOISOPHTHALATE

The 1,3-Benzenedicarboxylicacid, 5-iodo-, 1,3-dimethyl ester, with the CAS registry number 51839-15-7, has the systematic name and IUPAC name of dimethyl 5-iodobenzene-1,3-dicarboxylate. It belongs to the product category of Benzene series. And the molecular formula of the chemical is C₁₀H₉IO₄.

The characteristics of 1,3-Benzenedicarboxylicacid, 5-iodo-, 1,3-dimethyl ester are as followings: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 341.71; (6)ACD/BCF (pH 7.4): 341.71; (7)ACD/KOC (pH 5.5): 2265.69; (8)ACD/KOC (pH 7.4): 2265.69; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 62.7 cm³; (15)Molar Volume: 187.2 cm³; (16)Polarizability: 24.85×10^-24cm³; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.708 g/cm³; (19)Flash Point: 176.2 °C; (20)Enthalpy of Vaporization: 61.43 kJ/mol; (21)Boiling Point: 367.7 °C at 760 mmHg; (22)Vapour Pressure: 1.34E-05 mmHg at 25°C.

Preparation of 1,3-Benzenedicarboxylicacid, 5-iodo-, 1,3-dimethyl ester: This chemical can be prepared by methanol and 5-iodo-isophthalic acid. The reaction will need reagent H₂SO₄, and the yield is about 96%. 

Uses of 1,3-Benzenedicarboxylicacid, 5-iodo-, 1,3-dimethyl ester: It can react with tributyl-thiophen-2-yl-stannane to produce 5-thiophen-2-yl-isophthalic acid dimethyl ester. This reaction will need reagent dimethylformamide, and the catalyst (MeCN)₂PdCl₂. And the yield is about 90%.   

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)c1cc(cc(I)c1)C(=O)OC
(2)InChI: InChI=1/C10H9IO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
(3)InChIKey: DIAONVDUSXRXCE-UHFFFAOYAA