4-bromo-2-(trifluoromethoxy)benzene-1-thiol

• ChemBase ID: 6642
• Molecular Formular: C7H4BrF3OS
• Molecular Mass: 273.0702696
• Monoisotopic Mass: 271.91183241
• SMILES: c1c(cc(c(c1)S)OC(F)(F)F)Br
• Canonical SMILES: FC(Oc1cc(Br)ccc1S)(F)F
• InChI: InChI=1S/C7H4BrF3OS/c8-4-1-2-6(13)5(3-4)12-7(9,10)11/h1-3,13H
• InChIKey: WWZNHDMEBZHFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethoxy)benzene-1-thiol
• IUPAC Traditional name: 4-bromo-2-(trifluoromethoxy)benzenethiol
• Synonyms: 4-Bromo-2-(trifluoromethoxy)thiophenol; 4-bromo-2-(trifluoromethoxy)benzene-1-thiol; 4-Bromo-2-(trifluoromethoxy)thiophenol 95+%

Database IDs

• CAS Number: 175278-15-6
• MDL Number: MFCD00203474
• PubChem SID: 160969949
• PubChem CID: 2736425

CALCULATED PROPERTIES

• Acid pKa: 4.590568
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4217849
• LogD (pH = 7.4): 2.857014
• Log P: 4.2663174
• Molar Refractivity: 44.7609 cm^3
• Polarizability: 18.454744 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-98°C/15mm

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%