2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene-1-thiol

• ChemBase ID: 9249
• Molecular Formular: C7HF7S
• Molecular Mass: 250.1366624
• Monoisotopic Mass: 249.96871857
• SMILES: c1(c(c(c(c(c1F)F)S)F)F)C(F)(F)F
• Canonical SMILES: Fc1c(S)c(F)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C7HF7S/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H
• InChIKey: BXMOMKVOHOSVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene-1-thiol
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol
• Synonyms: 4-(Trifluoromethyl)-2,3,5,6-tetrafluorothiophenol; Tetrafluoro-4-(trifluoromethyl)thiophenol; 4-(Trifluoromethyl)tetrafluorothiophenol 97%

Database IDs

• CAS Number: 651-84-3
• MDL Number: MFCD00191594
• PubChem SID: 160972556
• PubChem CID: 619538

CALCULATED PROPERTIES

• Acid pKa: 3.5133564
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.1899805
• LogD (pH = 7.4): 2.0903146
• Log P: 3.5151093
• Molar Refractivity: 40.9071 cm^3
• Polarizability: 14.3696165 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.66

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%