2,4,6-trifluorobenzene-1-thiol

• ChemBase ID: 261526
• Molecular Formular: C6H3F3S
• Molecular Mass: 164.1482296
• Monoisotopic Mass: 163.99075576
• SMILES: c1(c(cc(cc1F)F)F)S
• Canonical SMILES: Fc1cc(F)c(c(c1)F)S
• InChI: InChI=1S/C6H3F3S/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• InChIKey: XMJMBGTVPJEHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluorobenzene-1-thiol
• IUPAC Traditional name: 2,4,6-trifluorobenzenethiol
• Synonyms: 2,4,6-trifluorobenzene-1-thiol

Database IDs

• MDL Number: MFCD11189397
• PubChem SID: 164317436
• PubChem CID: 20461036

CALCULATED PROPERTIES

• Acid pKa: 4.0170894
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.3278822
• LogD (pH = 7.4): 1.0729111
• Log P: 2.4945588
• Molar Refractivity: 34.717 cm^3
• Polarizability: 12.641527 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 212°C
• Hydrophobicity(logP): 3.17

Product Information

• Purity: 95%