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CAS No.: | 6609-54-7 |
---|---|
Name: | 2-(METHYLTHIO)BENZONITRILE |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C8H7NS |
Molecular Weight: | 149.216 |
Synonyms: | Benzonitrile,o-(methylthio)- (7CI,8CI);2-(Methylthio)benzonitrile;2-Cyanophenyl methylsulfide;2-Methylsulfanylbenzonitrile;Methyl o-cyanophenyl sulfide; |
EINECS: | -0 |
Density: | 1.14 g/cm3 |
Melting Point: | 37-39 °C |
Boiling Point: | 263.9 °C at 760 mmHg |
Flash Point: | 113.4 °C |
Solubility: | Insoluble in water. |
Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 36/37 |
PSA: | 49.09000 |
LogP: | 2.28018 |
Conditions | Yield |
---|---|
With tetrabutylammomium bromide In water; chlorobenzene at 60 - 65℃; for 17h; Inert atmosphere; | 99% |
With tetrabutylammomium bromide In water; chlorobenzene at 70 - 75℃; for 15h; Inert atmosphere; | 98% |
Conditions | Yield |
---|---|
In acetonitrile at 60℃; Inert atmosphere; | 99% |
2-cyanothioanisole
Conditions | Yield |
---|---|
With acetic anhydride In pyridine for 24h; Heating; | 83% |
N-cyano-N-phenyl-p-toluenesulfonamide
2-bromo-1-(methylsulfanyl)benzene
2-cyanothioanisole
Conditions | Yield |
---|---|
Stage #1: 2-bromo-1-(methylsulfanyl)benzene With magnesium; lithium chloride In tetrahydrofuran at 20℃; Inert atmosphere; Stage #2: N-cyano-N-phenyl-p-toluenesulfonamide In tetrahydrofuran at 0 - 20℃; Inert atmosphere; | 75% |
Conditions | Yield |
---|---|
With C18H14CuIN4 In acetonitrile at 20℃; for 24h; Inert atmosphere; Sealed tube; UV-irradiation; | 72% |
Conditions | Yield |
---|---|
In acetonitrile at 20℃; for 12h; UV-irradiation; | 72% |
Conditions | Yield |
---|---|
With potassium tert-butylate In acetonitrile at 50℃; for 6h; Sealed tube; | 63% |
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In water at 189℃; for 24h; | 62% |
Conditions | Yield |
---|---|
bis(tri-t-butylphosphine)palladium(0); zinc In N,N-dimethyl acetamide at 95℃; for 5h; | 56.1% |
methyl magnesium iodide
diethyl ether
o-cyanophenyl thiocyanate
2-cyanothioanisole
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The Benzonitrile,2-(methylthio)-, with the CAS registry number 6609-54-7, is also known as 2-(Methylthio)benzonitrile. This chemical's molecular formula is C8H7NS and molecular weight is 149.21288. Its IUPAC name is called 2-methylsulfanylbenzonitrile.
Physical properties of Benzonitrile,2-(methylthio)-: (1)ACD/LogP: 2.34; (2)ACD/LogD (pH 5.5): 2.34; (3)ACD/LogD (pH 7.4): 2.34; (4)ACD/BCF (pH 5.5): 35.41; (5)ACD/BCF (pH 7.4): 35.41; (6)ACD/KOC (pH 5.5): 447.2; (7)ACD/KOC (pH 7.4): 447.2; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.589; (11)Molar Refractivity: 43.95 cm3; (12)Molar Volume: 130.3 cm3; (13)Surface Tension: 48.3 dyne/cm; (14)Density: 1.14 g/cm3; (15)Flash Point: 113.4 °C; (16)Enthalpy of Vaporization: 50.18 kJ/mol; (17)Boiling Point: 263.9 °C at 760 mmHg; (18)Vapour Pressure: 0.00999 mmHg at 25°C.
Preparation: this chemical can be prepared by hydroxyimino-(2-methylsulfanyl-phenyl)-acetic acid methyl ester. This reaction will need reagent acetic anhydride and solvent pyridine. The reaction time is 24 hours. The yield is about 83%.
Uses of Benzonitrile,2-(methylthio)-: it can be used to produce (4S)-2-((2-methylthio)phenyl)-4-methyl-1,3-oxazoline by heating. This reaction will need reagent ZnCl2 and solvent chlorobenzene with reaction time of 48 hours. The yield is about 60%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. Whenever you will contact it, please wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CSC1=CC=CC=C1C#N
(2)InChI: InChI=1S/C8H7NS/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3
(3)InChIKey: PXZSANDJGNKIIA-UHFFFAOYSA-N