4-chloro-3-(trifluoromethyl)benzene-1-thiol

• ChemBase ID: 244780
• Molecular Formular: C7H4ClF3S
• Molecular Mass: 212.6198696
• Monoisotopic Mass: 211.96743347
• SMILES: c1(C(F)(F)F)c(ccc(c1)S)Cl
• Canonical SMILES: Sc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H4ClF3S/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
• InChIKey: VSZQSTUDNPQHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(trifluoromethyl)benzene-1-thiol
• IUPAC Traditional name: 4-chloro-3-(trifluoromethyl)benzenethiol
• Synonyms: 4-Chloro-3-trifluoromethyl-benzenethiol

Database IDs

• CAS Number: 18800-22-1
• MDL Number: MFCD00068898
• PubChem SID: 164300690
• PubChem CID: 4961806

CALCULATED PROPERTIES

• Acid pKa: 4.65928
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7493532
• LogD (pH = 7.4): 2.141876
• Log P: 3.548346
• Molar Refractivity: 44.8463 cm^3
• Polarizability: 16.505415 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 4.225

Product Information

• Purity: 95%