3-[(trifluoromethyl)sulfanyl]phenol

• ChemBase ID: 97315
• Molecular Formular: C7H5F3OS
• Molecular Mass: 194.1742096
• Monoisotopic Mass: 194.00132044
• SMILES: Oc1cc(ccc1)SC(F)(F)F
• Canonical SMILES: Oc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C7H5F3OS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4,11H
• InChIKey: FRSIRCKEPOPEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(trifluoromethyl)sulfanyl]phenol
• IUPAC Traditional name: 3-[(trifluoromethyl)sulfanyl]phenol
• Synonyms: 3-(Trifluoromethylthio)phenol 97%

Database IDs

• CAS Number: 3823-40-3
• MDL Number: MFCD06248888
• PubChem SID: 162083925
• PubChem CID: 2777892

CALCULATED PROPERTIES

• Acid pKa: 9.324009
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.638342
• LogD (pH = 7.4): 3.6332963
• Log P: 3.6384068
• Molar Refractivity: 41.0244 cm^3
• Polarizability: 15.243262 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-68°C
• Boiling Point: 76-80°C/2.5mm

Safety Information

• Storage Warning: Irritant/Stench