PENTACHLOROBENZOIC ACID

The Benzoic acid, 2, 3, 4, 5, 6-pentachloro-, with the CAS registry number 1012-84-6, is also known as Pentachlorobenzoic acid. This chemical's molecular formula is C₇HCl₅O₂ and molecular weight is 294.35. What's more, its IUPAC name is 2, 3, 4, 5, 6-Pentachlorobenzoic acid. In addition, this chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Benzoic acid, 2, 3, 4, 5, 6-pentachloro- are: (1)ACD/LogP: 4.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): 1.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.01; (8)ACD/KOC (pH 7.4): 3.95; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 57.65 cm³; (15)Molar Volume: 161.7 cm³; (16)Polarizability: 22.85×10^-24 cm³; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.82 g/cm³; (19)Flash Point: 183 °C; (20)Enthalpy of Vaporization: 66.14 kJ/mol; (21)Boiling Point: 379.1 °C at 760 mmHg; (22)Vapour Pressure: 2.02E-06 mmHg at 25 °C.

Preparation of Benzoic acid, 2, 3, 4, 5, 6-pentachloro-: this chemical is prepared by αH,αH-hexachloroacetophenone. The reaction needs reagent 20 % Oleum. The reaction time is 1 hour with reaction temperature of 100 °C. The yield is about 85 %.

Uses of Benzoic acid, 2, 3, 4, 5, 6-pentachloro-: it is used to produce other chemicals. For example, it is used to produce Pentachloro-benzoyl chloride. The reaction needs reagent SOCl₂. The reaction time is 48 hours. The yield is about 61 %.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)C(=O)O
(2) InChI: InChI=1/C7HCl5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
(3) InChIKey: IONYGGJUUJFXJK-UHFFFAOYAH

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	178mg/kg (178mg/kg)	BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)	Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968.