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| CAS No.: | 175277-99-3 |
|---|---|
| Name: | 2-CHLORO-4-FLUOROTHIOPHENOL |
| Molecular Structure: | |
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| Formula: | C6H4ClFS |
| Molecular Weight: | 162.615 |
| Synonyms: | 2-Chloro-4-fluorobenzenethiol;Benzenethiol, 2-chloro-4-fluoro-;2-chloro-4-fluorobenzene-1-thiol; |
| Density: | 1.376 g/cm3 |
| Boiling Point: | 199.8 °C at 760 mmHg |
| Flash Point: | 74.6 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39-45 |
| PSA: | 38.80000 |
| LogP: | 2.76780 |
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Specification
The Benzenethiol,2-chloro-4-fluoro-, with the CAS registry number 175277-99-3, has the systematic name of 2-chloro-4-fluorobenzenethiol. It belongs to the following product categories: Phenol & Thiophenol & Mercaptan. It is a kind of stench chemical, and the molecular formula of the chemical is C6H4ClFS.
The characteristics of Benzenethiol,2-chloro-4-fluoro- are as followings: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 1.41; (5)ACD/BCF (pH 5.5): 84.34; (6)ACD/BCF (pH 7.4): 2.72; (7)ACD/KOC (pH 5.5): 720.98; (8)ACD/KOC (pH 7.4): 23.26; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 39.31 cm3; (15)Molar Volume: 118.2 cm3; (16)Polarizability: 15.58×10-24cm3; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.375 g/cm3; (19)Flash Point: 74.6 °C; (20)Enthalpy of Vaporization: 41.82 kJ/mol; (21)Boiling Point: 199.8 °C at 760 mmHg; (22)Vapour Pressure: 0.475 mmHg at 25°C.
Uses of Benzenethiol,2-chloro-4-fluoro-: It can react with 5-bromo-3-methoxy-6-nitro-benzofuran to produce 5-(2-chloro-4-fluoro-phenylsulfanyl)-3-methoxy-6-nitro-benzofuran. This reaction will need reagent t-BuOK, and the menstruum 2-methyl-propan-2-ol. The reaction time is 72 hours with heating, and the yield is about 56%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; If in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1cc(Cl)c(S)cc1
(2)InChI: InChI=1/C6H4ClFS/c7-5-3-4(8)1-2-6(5)9/h1-3,9H
(3)InChIKey: KUAPPJSILOMQPC-UHFFFAOYAC