4-(Ethylthio)benzoic acid

Base Information

• Chemical Name: 4-(Ethylthio)benzoic acid
• CAS No.: 13205-49-7
• Molecular Formula: C9H10 O2 S
• Molecular Weight: 182.243
• Hs Code.: 2930909090
• European Community (EC) Number: 236-172-0
• NSC Number: 138415
• DSSTox Substance ID: DTXSID40157325
• Nikkaji Number: J213.747J
• Wikidata: Q83025471
• Mol file: 13205-49-7.mol

Synonyms:4-(Ethylthio)benzoic acid;13205-49-7;4-ethylsulfanylbenzoic acid;4-(ethylsulfanyl)benzoic acid;benzoic acid, 4-(ethylthio)-;4-(ETHYLTHIO)BENZOICACID;EINECS 236-172-0;81M;NSC138415;SCHEMBL504032;DTXSID40157325;4-(Ethylthio)benzoic acid, 99%;MFCD00002556;AKOS000137340;AT20800;NSC 138415;NSC-138415;TS-02544;FT-0616774;EN300-127590;J-006114;Z228030812

Chemical Property of 4-(Ethylthio)benzoic acid

Chemical Property:

• Vapor Pressure: 6.98E-05mmHg at 25°C
• Melting Point: 145-147 °C(lit.)
• Boiling Point: 329.8°Cat760mmHg
• PKA: 4.24±0.10(Predicted)
• Flash Point: 153.2°C
• PSA: 62.60000
• Density: 1.23g/cm³
• LogP: 2.49680
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.04015073
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

4-(Ethylthio)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCSC1=CC=C(C=C1)C(=O)O
• Uses: 4-(Ethylthio)benzoic acid may be used in chemical synthesis studies.

Technology Process of 4-(Ethylthio)benzoic acid

There total 10 articles about 4-(Ethylthio)benzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 86.0%

4-mercaptobenzoic acid (1074-36-8) + ethyl iodide (75-03-6) → 4-(ethylthio)benzoic acid (13205-49-7)

Guidance literature:

With sodium hydroxide; In ethanol; at 20 ℃; for 15h;

DOI:10.1002/anie.201603746

Reference yield: 86.0%

→ 4-(ethylthio)benzoic acid (13205-49-7)

Guidance literature:

With sodium hydroxide; In ethanol; at 20 ℃; for 15h;

Reference yield: 56.0%

ethyl bromide (74-96-4) + 4-mercaptobenzoic acid (1074-36-8) → 4-(ethylthio)benzoic acid (13205-49-7)

Guidance literature:

With potassium hydroxide; In ethanol; for 12h; Reflux;

DOI:10.1039/c7nj00282c

upstream raw materials:

p-carboxyphenylsulfonyl chloride

potassium ethyl xanthogenate

4-amino-benzoic acid

ethanethiol

Downstream raw materials:

4-ethylsulfanyl-benzoic acid-(2-diethylamino-ethyl ester)

4-(ethylthio)benzyl alcohol

4-(methylsulfinyl)benzoic acid

1-(chloromethyl)-4-(ethylsulfonyl)benzene

Refernces

• 1、 Arakawa, Yuki,Sasaki, Yukito,Igawa, Kazunobu,Tsuji, Hideto. "Hydrogen bonding liquid crystalline benzoic acids with alkylthio groups: Phase transition behavior and insights into the cybotactic nematic phase". . p. 6514 - 6522. Retrieved 2017/07/17.
• 2、 Thiehoff, Christian,Schifferer, Lukas,Daniliuc, Constantin G.,Santschi, Nico,Gilmour, Ryan. "The influence of electronic perturbations on the Sulfur-Fluorine Gauche Effect Dedicated to Prof. Dr. Antonio Togni on the occasion of his 60th birthday.". supporting information. p. 121 - 126. Retrieved 2016/01/25.