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| CAS No.: | 3405-88-7 |
|---|---|
| Name: | (4-CHLOROPHENYLTHIO)ACETIC ACID |
| Article Data: | 32 |
| Molecular Structure: | |
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| Formula: | C8H7ClO2S |
| Molecular Weight: | 202.661 |
| 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; |
| Density: | 1.41 g/cm3 |
| Melting Point: | 104-107 °C |
| Boiling Point: | 348.4 °C at 760 mmHg |
| Flash Point: | 164.5 °C |
| Appearance: | white to off-white crystalline powder or chunks |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 62.60000 |
| LogP: | 2.51670 |
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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%.
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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. |