1,4-Benzenedicarboxylicacid, 2-chloro- (1967-31-3)

The 2-Chloroterephthalic acid, with the CAS registry number 1967-31-3, has the systematic name of 2-chlorobenzene-1,4-dicarboxylic acid. And the molecular formula of the chemical is C₈H₅ClO₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.41; (4)ACD/LogD (pH 7.4): -1.59; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 45 cm³; (15)Molar Volume: 126.4 cm³; (16)Polarizability: 17.84×10^-24cm³; (17)Surface Tension: 71.2 dyne/cm; (18)Density: 1.586 g/cm³; (19)Flash Point: 196 °C; (20)Enthalpy of Vaporization: 68.69 kJ/mol; (21)Boiling Point: 400.5 °C at 760 mmHg; (22)Vapour Pressure: 3.91E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1Cl)C(=O)O
(2)InChI: InChI=1/C8H5ClO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
(3)InChIKey: ZPXGNBIFHQKREO-UHFFFAOYAD