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CAS No.: | 16188-55-9 |
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Name: | 4-Methylthiophenylacetic acid |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C9H10 O2 S |
Molecular Weight: | 182.243 |
Synonyms: | Acetic acid,[p-(methylthio)phenyl]- (6CI,7CI,8CI); (4-Methylsulfanylphenyl)acetic acid;2-[4-(Methylthio)phenyl]acetic acid; 4-(Methylthio)phenylacetic acid;[p-(Methylthio)phenyl]acetic acid |
Density: | 1.16g/cm3 |
Melting Point: | 97-98 ºC |
Boiling Point: | 274.2°Cat760mmHg |
Flash Point: | 125.4°C |
Appearance: | Cream crystalline powder |
Hazard Symbols: | |
Risk Codes: | R36/37/38 |
Safety: | S26;S36 |
PSA: | 62.60000 |
LogP: | 2.03560 |
2-(4-(methylthio)phenyl)-2-oxoacetic acid
2-(4-(methylthio)phenyl)acetic acid
Conditions | Yield |
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Stage #1: 2-(4-(methylthio)phenyl)-2-oxoacetic acid With sodium iodide In dichloromethane at 20℃; for 0.0833333h; Inert atmosphere; Stage #2: With chloro-trimethyl-silane In dichloromethane at 20℃; for 2h; Inert atmosphere; regioselective reaction; | 91% |
Stage #1: 2-(4-(methylthio)phenyl)-2-oxoacetic acid With sodium hydroxide; hydrazine In water at 75℃; for 120h; Wolff-Kishner Reduction; Heating / reflux; Stage #2: With hydrogenchloride In water pH=1.5; |
2-[4-(methylsulfanyl)phenyl]acetonitrile
2-(4-(methylthio)phenyl)acetic acid
Conditions | Yield |
---|---|
Stage #1: 2-[4-(methylsulfanyl)phenyl]acetonitrile With potassium hydroxide; water for 8h; Reflux; Stage #2: With hydrogenchloride; water at 20℃; | 82% |
With sodium hydroxide In ethylene glycol; ethyl acetate | |
With sulfuric acid; water for 1h; Reflux; |
4-chlorophenylacetic Acid
sodium thiomethoxide
2-(4-(methylthio)phenyl)acetic acid
Conditions | Yield |
---|---|
With copper(I) bromide In N,N-dimethyl-formamide at 130℃; for 24h; Inert atmosphere; | 79.3% |
sodium thiomethoxide
2-(4-bromophenyl)-acetic acid
2-(4-(methylthio)phenyl)acetic acid
Conditions | Yield |
---|---|
With copper(I) bromide In N,N-dimethyl-formamide at 130℃; Inert atmosphere; | 76.1% |
4-(Methylthio)acetophenone
2-(4-(methylthio)phenyl)acetic acid
Conditions | Yield |
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With morpholine; sulfur for 20h; Heating; | 53% |
Stage #1: 4-(Methylthio)acetophenone With morpholine; sulfur at 130℃; for 48h; Willgerodt reaction; Stage #2: With sodium hydroxide; water at 130℃; for 24h; Stage #3: With hydrogenchloride In water |
(4-iodophenyl)acetic acid
cuprous methylmercaptide
2-(4-(methylthio)phenyl)acetic acid
Conditions | Yield |
---|---|
With quinoline at 200℃; |
Conditions | Yield |
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Erhitzen des Reaktionsgemisches mit wss. HCl; |
2-(4-(methylthio)phenyl)acetic acid
Conditions | Yield |
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With morpholine; sulfur Erhitzen des Reaktionsgemisches mit wss. Salzsaeure; |
methyl-phenyl-thioether
2-(4-(methylthio)phenyl)acetic acid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 90 percent / AlCl3 / CHCl3 / 0 - 5 °C 2: 53 percent / S8, Morpholin / 20 h / Heating View Scheme |
methanol
2-(4-(methylthio)phenyl)acetic acid
(4-methylsulfanyl-phenyl)-acetic acid methyl ester
Conditions | Yield |
---|---|
With sulfuric acid at 50℃; for 16h; | 100% |
With thionyl chloride at 0 - 20℃; for 48h; | 100% |
With sulfuric acid for 19h; Heating / reflux; | 98% |
With sulfuric acid In benzene at 0 - 80℃; for 16h; Inert atmosphere; | 83.1% |
With hydrogenchloride |
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Molecular Formula: C9H10O2S
Molecular Weight: 182.24 g/mol
Canonical SMILES: O=C(O)Cc1ccc(SC)cc1
InChI: InChI=1/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Mol File: 16188-55-9.mol
Product Categories: C9;Carbonyl Compounds; Carboxylic Acids
Nominal Mass: 182
Average Mass: 182.2395
Monoisotopic Mass: 182.04015
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 3
Polar Surface Area: 51.6
Index of Refraction: 1.596
Molar Refractivity: 50.29 cm3
Molar Volume: 147.7 cm3
Polarizability: 19.93×10-24cm3
Surface Tension: 51.9 dyne/cm
Density: 1.23 g/cm3
Flash Point: 157.9 °C
Enthalpy of Vaporization: 61.29 kJ/mol
Boiling Point: 337.4 °C at 760 mmHg
Melting Point: 97-98 °C(lit.)
Vapour Pressure of 4-Methylthiophenylacetic acid (CAS NO.16188-55-9): 4.1E-05 mmHg at 25 °C
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
WGK Germany of 4-Methylthiophenylacetic acid (CAS NO.16188-55-9): 3
4-Methylthiophenylacetic acid (CAS NO.16188-55-9), its synonyms are (4-Methylsulfanyl-phenyl)-cetic acid ; 2-(4-(methylthio)phenyl)acetic acid ; 4-(Methylthio)benzeneacetic acid ; 4-(Methylthio)phenylacetic acid,98% . It is a cream crystalline powder.