Cas no 946-65-6 (3-[(trifluoromethyl)sulfanyl]benzoic acid)

3-[(Trifluoromethyl)sulfanyl]benzoic acid is a fluorinated aromatic compound featuring a trifluoromethylthio (–SCF?) group at the meta position relative to the carboxylic acid functionality. This structure imparts unique electronic and steric properties, making it valuable in pharmaceutical and agrochemical synthesis. The –SCF? group enhances metabolic stability and lipophilicity, improving bioavailability in drug candidates. The benzoic acid moiety allows for further derivatization, enabling its use as a versatile intermediate. Its high purity and well-defined reactivity profile make it suitable for precision applications in medicinal chemistry and material science. The compound is typically supplied as a crystalline solid with consistent batch-to-batch quality.
3-[(trifluoromethyl)sulfanyl]benzoic acid structure
946-65-6 structure
Product Name:3-[(trifluoromethyl)sulfanyl]benzoic acid
CAS No:946-65-6
MF:C8H5F3O2S
MW:222.184311628342
MDL:MFCD00236337
CID:40384
PubChem ID:688330
Update Time:2025-06-07

3-[(trifluoromethyl)sulfanyl]benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 3-((Trifluoromethyl)thio)benzoic acid
    • 3-(Trifluoromethylthio)benzoic acid
    • 3-(trifluoromethylsulfanyl)benzoic acid
    • 3-[(trifluoromethyl)sulfanyl]benzoic acid
    • 3-[(Trifluoromethyl)sulphanyl]benzoic acid
    • 3-Trifluoromethylsulfanyl-benzoic acid
    • EN300-127290
    • DTXSID20350877
    • ETHYL7-(BIPHENYL-3-YL)-4,7-DIOXOHEPTANOATE
    • SCHEMBL879988
    • CS-0147315
    • 3-((Trifluoromethyl)thio)benzoicacid
    • FT-0613963
    • PS-7824
    • A845037
    • AM62231
    • BB 0261202
    • MFCD00236337
    • 3-(Trifluoromethylthio)benzoic acid, 97%
    • CHEMBL303005
    • Benzoic acid, 3-[(trifluoromethyl)thio]-
    • 3-(Trifluoromethylthio)benzoicacid
    • 946-65-6
    • AKOS005254511
    • MDL： MFCD00236337
    • Inchi： 1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
    • InChI Key： IVGAPIVNQABETQ-UHFFFAOYSA-N
    • SMILES： S(C(F)(F)F)C1C=CC=C(C(=O)O)C=1

Computed Properties

  • Exact Mass: 221.99600
  • Monoisotopic Mass: 221.996
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 217
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 3.2
  • Topological Polar Surface Area: 62.6A^2

Experimental Properties

  • Color/Form: Not determined
  • Density: 1.5
  • Melting Point: 71-74?°C (lit.)
  • Boiling Point: 229.5 °C at 760 mmHg
  • Flash Point: 92.6 °C
  • PSA: 62.60000
  • LogP: 2.99670
  • Sensitiveness: Stench
  • Solubility: Not determined

3-[(trifluoromethyl)sulfanyl]benzoic acid Security Information

  • Symbol: GHS07
  • Signal Word：Warning
  • Hazard Statement： H315-H319-H335
  • Warning Statement： P261-P305+P351+P338
  • Hazardous Material transportation number：NONH for all modes of transport
  • WGK Germany：3
  • Hazard Category Code： 36/37/38
  • Safety Instruction： S26-S36
  • Hazardous Material Identification： Xi
  • Risk Phrases：R36/37/38

3-[(trifluoromethyl)sulfanyl]benzoic acid Customs Data

  • HS CODE：2930909090
  • Customs Data：

    China Customs Code:

    2930909090

    Overview:

    2930909090. Other organic sulfur compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

3-[(trifluoromethyl)sulfanyl]benzoic acid Pricemore >>

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abcr
AB128223-1 g
3-(Trifluoromethylthio)benzoic acid, 98%; .
 946-65-6 98%
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 €63.10 2022-06-12
abcr
AB128223-5 g
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abcr
AB128223-25 g
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3-[(trifluoromethyl)sulfanyl]benzoic acid Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:946-65-6)3-[(trifluoromethyl)sulfanyl]benzoic acid
Order Number:A845037
Stock Status:in Stock
Quantity:25g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 07:04
Price ($):392.0

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Amadis Chemical Company Limited
(CAS:946-65-6)3-[(trifluoromethyl)sulfanyl]benzoic acid
A845037
Purity:99%
Quantity:25g
Price ($):392.0
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