2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid

Base Information

• Chemical Name: 2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid
• CAS No.: 728-56-3
• Molecular Formula: C₉H₆F₃NO₄S
• Molecular Weight: 281.212
• Hs Code.: 2930909090
• European Community (EC) Number: 671-243-3
• DSSTox Substance ID: DTXSID401211799
• Mol file: 728-56-3.mol

Synonyms:728-56-3;2-((2-nitro-4-(trifluoromethyl)phenyl)thio)acetic acid;2-Nitro-4-(trifluoromethyl)phenylthioglycolic acid;2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid;2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetic acid;2-[[2-Nitro-4-(trifluoromethyl)phenyl]thio]acetic acid;CBDivE_003602;Maybridge1_004833;2-nitro-4-(trifluoromethyl)phenylthioglycollic acid;HMS555D15;{[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]THIO}ACETIC ACID;DTXSID401211799;MFCD00177986;STL306671;AKOS001061706;CS-0455332;FT-0613165;EN300-15575;2-(2-nitro-4-(trifluoromethyl)phenylthio)acetic acid;Z31205668;{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetic acid;F0239-0671;Acetic acid,2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-

Chemical Property of 2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid

Chemical Property:

• Melting Point: 156 °C
• Boiling Point: 369.0±42.0 °C(Predicted)
• PKA: 2.74±0.10(Predicted)
• PSA: 108.42000
• Density: 1.60±0.1 g/cm3(Predicted)
• LogP: 3.31350
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 280.99696333
• Heavy Atom Count: 18
• Complexity: 331

Purity/Quality:

98%min ^*data from raw suppliers

2-{[2-Nitro-4-(trifluoromethyl)phenyl]sulfanyl}aceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 20/21/22-36/37/38
• Safety Statements: 22-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])SCC(=O)O

Technology Process of 2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid

There total 2 articles about 2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)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:

mercaptoacetic acid (68-11-1) + 2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) → (2-nitro-4-trifluoromethyl-phenylsulfanyl)-acetic acid (728-56-3)

Guidance literature:

With sodium hydrogencarbonate;

DOI:10.1139/v65-449

Reference yield:

bis(2-nitro-4-trifluoromethylphenyl) disulfide (860-39-9) + chloroacetic acid (79-11-8) → (2-nitro-4-trifluoromethyl-phenylsulfanyl)-acetic acid (728-56-3)

Guidance literature:

Multistep reaction; (i) aq. Na₂S, NaOH, (ii) /BRN= 605438/;

DOI:10.1139/v65-449

Reference yield:

(2-nitro-4-trifluoromethyl-phenylsulfanyl)-acetic acid (728-56-3) → 2-Carboxy-methylmercapto-5-trifluormethyl-azobenzol (7028-60-6)

Guidance literature:

With sodium tetrahydroborate; palladium on activated charcoal;

DOI:10.1139/v66-262

upstream raw materials:

mercaptoacetic acid

2-chloro-3-nitro-5-trifluoromethylbenzene

bis(2-nitro-4-trifluoromethylphenyl) disulfide

chloroacetic acid

Downstream raw materials:

4-Hydroxy-6-trifluormethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin

6-(trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one

2-Carboxy-methylmercapto-5-trifluormethyl-azobenzol