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| CAS No.: | 175204-11-2 |
|---|---|
| Name: | 2-FLUORO-6-(4-METHYLPHENYLTHIO)BENZONITRILE |
| Molecular Structure: | |
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|
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| Formula: | C14H10FNS |
| Molecular Weight: | 243.3 |
| Synonyms: | 2-Fluoro-6-(4-methylphenylthio)benzonitrile;2-Fluoro-6-[(4-methylphenyl)sulfanyl]benzonitrile; |
| Density: | 1.24 g/cm3 |
| Melting Point: | 92-94 °C |
| Boiling Point: | 363.4 °C at 760 mmHg |
| Flash Point: | 173.6 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 22-26-36/37/39 |
| PSA: | 49.09000 |
| LogP: | 4.15698 |
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Specification
The Benzonitrile,2-fluoro-6-[(4-methylphenyl)thio]-, with the CAS registry number 175204-11-2, is also known as 2-Fluoro-6-[(4-methylphenyl)thio]benzonitrile. This chemical's molecular formula is C14H10FNS and molecular weight is 243.3. What's more, its systematic name is called 2-Fluoro-6-[(4-methylphenyl)sulfanyl]benzonitrile.
Physical properties about Benzonitrile,2-fluoro-6-[(4-methylphenyl)thio]- are: (1)ACD/LogP: 4.38; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.38; (4)ACD/LogD (pH 7.4): 4.38; (5)ACD/BCF (pH 5.5): 1265.3; (6)ACD/BCF (pH 7.4): 1265.3; (7)ACD/KOC (pH 5.5): 5782.96; (8)ACD/KOC (pH 7.4): 5782.96; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 49.09 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 68.77 cm3; (15)Molar Volume: 194.8 cm3; (16)Polarizability: 27.26×10-24 cm3; (17)Surface Tension: 51.9 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 173.6 °C; (20)Enthalpy of Vaporization: 60.95 kJ/mol; (21)Boiling Point: 363.4 °C at 760 mmHg; (22)Vapour Pressure: 1.8E-05 mmHg at 25 °C.
Preparation of Benzonitrile,2-fluoro-6-[(4-methylphenyl)thio]-: this chemical can be prepared by 2,6-difluorobenzonitrile with 4-methyl-benzenethiol. This reaction needs reagent t-BuOK and solvent dimethylsulfoxide. The reaction time is 1 hour. The yield is 77 %. The reaction equation is as followed:
![Benzonitrile,2-fluoro-6-[(4-methylphenyl)thio]- can be prepared by 2,6-difluorobenzonitrile with 4-methyl-benzenethiol.](/UserFilesUpload/Preparation of Benzonitrile,2-fluoro-6-[(4-methylphenyl)thio]-.jpg)
Uses of Benzonitrile,2-fluoro-6-[(4-methylphenyl)thio]-: it can be used to produce other chemicals. For example, it is used to produce 2-fluoro-6-(toluene-4-sulfinyl)-benzonitrile. The reaction occurs with reagent m-chloroperbenzoic acid and solvent CH2Cl2 for 24 hours. The yield is 67 %. The reaction equation is as followed:
![Benzonitrile,2-fluoro-6-[(4-methylphenyl)thio]- can be used to produce 2-fluoro-6-(toluene-4-sulfinyl)-benzonitrile.](/UserFilesUpload/Uses of Benzonitrile,2-fluoro-6-[(4-methylphenyl)thio]-.jpg)
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. It is also harmful by inhalation, in contact with skin and if swallowed. In addition, you should not breathe dust. In case of contact with eyes, you shold urinse immediately with plenty of water and seek medical advice. We also should wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc2cccc(Sc1ccc(cc1)C)c2C#N
(2) InChI: InChI=1/C14H10FNS/c1-10-5-7-11(8-6-10)17-14-4-2-3-13(15)12(14)9-16/h2-8H,1H3
(3) InChIKey: MDOVOQVAOKWRLK-UHFFFAOYAE