2,6-difluoro-4-nitrobenzene-1-thiol

• ChemBase ID: 260448
• Molecular Formular: C6H3F2NO2S
• Molecular Mass: 191.1553264
• Monoisotopic Mass: 190.98525578
• SMILES: [N+](=O)(c1cc(c(c(c1)F)S)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(c(c1)F)S
• InChI: InChI=1S/C6H3F2NO2S/c7-4-1-3(9(10)11)2-5(8)6(4)12/h1-2,12H
• InChIKey: PWWMHVHBXSUFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-nitrobenzene-1-thiol
• IUPAC Traditional name: 2,6-difluoro-4-nitrobenzenethiol
• Synonyms: 2,6-difluoro-4-nitrobenzene-1-thiol

Database IDs

• MDL Number: MFCD12197208
• PubChem SID: 164316358
• PubChem CID: 45791587

CALCULATED PROPERTIES

• Acid pKa: 3.976626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1079512
• LogD (pH = 7.4): 0.869787
• Log P: 2.291841
• Molar Refractivity: 41.8253 cm^3
• Polarizability: 14.890169 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.93

Product Information

• Purity: 95%