(4-CHLOROPHENYLTHIO)ACETIC ACID

The Acetic acid,2-[(4-chlorophenyl)thio]-, with the CAS registry number 3405-88-7, is also known as p-Chlorophenylmercaptoacetic acid. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C₈H₇ClO₂S and molecular weight is 202.66. What's more, its IUPAC name is 2-(4-chlorophenyl)sulfanylacetic acid. Its classification code is Drug/Therapeutic Agent. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from light.

Physical properties of Acetic acid,2-[(4-chlorophenyl)thio]- are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): -0.6; (5)ACD/BCF (pH 5.5): 1.02; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.73; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 50.5 cm³; (15)Molar Volume: 142.8 cm³; (16)Polarizability: 20.02×10^-24cm³; (17)Surface Tension: 58.7 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 164.5 °C; (20)Enthalpy of Vaporization: 62.56 kJ/mol; (21)Boiling Point: 348.4 °C at 760 mmHg; (22)Vapour Pressure: 1.89E-05 mmHg at 25°C.

Uses of Acetic acid,2-[(4-chlorophenyl)thio]-: it can be used to produce (4-chloro-benzenesulfonyl)-acetic acid. This reaction will need reagent H₂O₂ and solvent acetic acid. The yield is about 72%.

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, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1SCC(=O)O)Cl
(2)InChI: InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
(3)InChIKey: YPKLXLYGMAWXDO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD	intravenous	> 400mg/kg (400mg/kg)	BEHAVIORAL: SLEEP GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" GASTROINTESTINAL: NAUSEA OR VOMITING	"A Survey of Antimalarial Drugs, 1941-1945," Wiselogle, F.Y., 2 vols., Ann Arbor, MI, J.W. Edwards, 1946Vol. 1, Pg. 237, 1946.
mouse	LDLo	oral	1gm/kg (1000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	"A Survey of Antimalarial Drugs, 1941-1945," Wiselogle, F.Y., 2 vols., Ann Arbor, MI, J.W. Edwards, 1946Vol. 1, Pg. 237, 1946.