[4-(trifluoromethoxy)phenyl]methanethiol

• ChemBase ID: 99640
• Molecular Formular: C8H7F3OS
• Molecular Mass: 208.2007896
• Monoisotopic Mass: 208.0169705
• SMILES: SCc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: SCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H7F3OS/c9-8(10,11)12-7-3-1-6(5-13)2-4-7/h1-4,13H,5H2
• InChIKey: VWLQXXSOXQNHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethoxy)phenyl]methanethiol
• IUPAC Traditional name: [4-(trifluoromethoxy)phenyl]methanethiol
• Synonyms: 4-(Trifluoromethoxy)benzyl mercaptan; 4-(Trifluoromethoxy)benzylthiol 97%

Database IDs

• CAS Number: 175278-03-2
• MDL Number: MFCD00052327
• PubChem SID: 162085903
• PubChem CID: 2777262

CALCULATED PROPERTIES

• Acid pKa: 9.931152
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8883622
• LogD (pH = 7.4): 3.8871925
• Log P: 3.888377
• Molar Refractivity: 41.9728 cm^3
• Polarizability: 17.095942 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-95°C/15mm

Safety Information

• Storage Warning: Irritant