4-{[(3,4-Dimethylphenyl)sulfanyl]methyl}benzoic acid

Base Information

• Chemical Name: 4-{[(3,4-Dimethylphenyl)sulfanyl]methyl}benzoic acid
• CAS No.: 85654-13-3
• Molecular Formula: C16H16O2S
• Molecular Weight: 272.36200
• DSSTox Substance ID: DTXSID30517070
• Wikidata: Q82378813
• Mol file: 85654-13-3.mol

Synonyms:85654-13-3;4-[(3,4-Dimethylphenyl)sulfanylmethyl]benzoic acid;4-{[(3,4-Dimethylphenyl)sulfanyl]methyl}benzoic acid;Benzoic acid, 4-[[(3,4-dimethylphenyl)thio]methyl]-;DTXSID30517070;AKOS006033668;A1-05412

Chemical Property of 4-{[(3,4-Dimethylphenyl)sulfanyl]methyl}benzoic acid

Chemical Property:

• Boiling Point: 444.3±45.0 °C(Predicted)
• PKA: 4.20±0.10(Predicted)
• PSA: 62.60000
• Density: 1.22±0.1 g/cm3(Predicted)
• LogP: 4.29390
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 272.08710092
• Heavy Atom Count: 19
• Complexity: 297

Purity/Quality:

4-[(3,4-Dimethylphenyl)sulfanylmethyl]benzoic acid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)SCC2=CC=C(C=C2)C(=O)O)C

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