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Acetic acid,2-[(4-chlorophenyl)thio]-

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Name

Acetic acid,2-[(4-chlorophenyl)thio]-

EINECS N/A
CAS No. 3405-88-7 Density 1.41 g/cm3
PSA 62.60000 LogP 2.51670
Solubility N/A Melting Point 104-107 °C
Formula C8H7ClO2S Boiling Point 348.4 °C at 760 mmHg
Molecular Weight 202.661 Flash Point 164.5 °C
Transport Information N/A Appearance white to off-white crystalline powder or chunks
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 3405-88-7 ((4-CHLOROPHENYLTHIO)ACETIC ACID) Hazard Symbols IrritantXi
Synonyms

Aceticacid, [(4-chlorophenyl)thio]- (9CI);Acetic acid, [(p-chlorophenyl)thio]-(7CI,8CI);2-(p-Chlorophenylthio)acetic acid;NSC 33051;S-(p-Chlorophenyl)mercaptoacetic acid;W 2683;WR 5994;[(4-Chlorophenyl)thio]acetic acid;[(p-Chlorophenyl)thio]acetic acid;p-Chlorophenylmercaptoacetic acid;

Article Data 32

Acetic acid,2-[(4-chlorophenyl)thio]- Specification

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.

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