2-[(2-Bromophenyl)sulfanyl]acetic acid

Base Information

• Chemical Name: 2-[(2-Bromophenyl)sulfanyl]acetic acid
• CAS No.: 15939-85-2
• Molecular Formula: C8H7BrO2S
• Molecular Weight: 247.112
• European Community (EC) Number: 847-080-0
• Nikkaji Number: J1.158.066A
• Mol file: 15939-85-2.mol

Synonyms:15939-85-2;2-[(2-Bromophenyl)sulfanyl]acetic acid;2-Bromophenylthioacetic acid;2-(2-bromophenyl)sulfanylacetic acid;2-bromo-phenylthioacetic acid;Acetic acid, [(2-bromophenyl)thio]-;2-{(2-Bromophenyl)thio}acetic acid;2-((2-BROMOPHENYL)THIO)ACETIC ACID;Enamine_002695;(2-bromo-phenylsulfanyl)-acetic acid;SCHEMBL1703413;2-(o-Bromophenylthio)acetic acid;[(2-bromophenyl)thio]acetic acid;KQUNWFXSYMIICT-UHFFFAOYSA-N;HMS1401K11;2-(2-bromophe-nyl)thioacetic acid;[(2-Bromophenyl)sulfanyl]acetic acid;AKOS000128245;2-[(2-Bromophenyl)sulfanyl]aceticacid;AT20945;FS-6364;IDI1_007042;EN300-73223;Z56827233

Chemical Property of 2-[(2-Bromophenyl)sulfanyl]acetic acid

Chemical Property:

• Melting Point: 116-117 °C
• Boiling Point: 353.0±27.0 °C(Predicted)
• PKA: 3.37±0.10(Predicted)
• PSA: 62.60000
• Density: 1.70±0.1 g/cm3(Predicted)
• LogP: 2.62580
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 245.93501
• Heavy Atom Count: 12
• Complexity: 163

Purity/Quality:

99% ^*data from raw suppliers

2-Bromophenylthioaceticacid 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)SCC(=O)O)Br

Technology Process of 2-[(2-Bromophenyl)sulfanyl]acetic acid

There total 11 articles about 2-[(2-Bromophenyl)sulfanyl]acetic 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: 71.0%

o-bromothiophenol (6320-02-1) + bromoacetic acid methyl ester (96-32-2) → 2-((2-bromophenyl)thio)acetic acid (15939-85-2)

Guidance literature:

o-bromothiophenol; bromoacetic acid methyl ester; With pyridine; In dimethyl sulfoxide; at 20 ℃; for 1h;

With sodium hydroxide; water; In tetrahydrofuran; at 20 ℃; for 0.75h;

With hydrogenchloride; In water; pH=2;

Reference yield: 53.0%

ethyl 2-((2-bromophenyl)thio)acetate (340130-94-1) → 2-((2-bromophenyl)thio)acetic acid (15939-85-2)

Guidance literature:

With water; sodium hydroxide; In tetrahydrofuran; methanol; at 90 ℃; for 2h;

Reference yield: 50.0%

o-bromothiophenol (6320-02-1) + ethyl bromoacetate (105-36-2) → 2-((2-bromophenyl)thio)acetic acid (15939-85-2)

Guidance literature:

o-bromothiophenol; ethyl bromoacetate; With potassium carbonate; In acetone; at 20 ℃; for 5h;

With sodium hydroxide; In methanol; at 50 ℃; for 15h;

DOI:10.1021/acs.orglett.0c01262

upstream raw materials:

2-aminophenylthioacetic acid

mercaptoacetic acid

(2-bromophenyl)-pyrrolidin-1-yl-diazene

2-bromoaniline

Downstream raw materials:

o-bromothiophenol

benzoic acid N'-[2-(2-bromo-phenylsulfanyl)-acetyl]-N'-isopropyl-hydrazide

Glyoxilic acid

ethyl 2-((2-bromophenyl)thio)acetate