3,5-difluorobenzene-1-thiol

• ChemBase ID: 98478
• Molecular Formular: C6H4F2S
• Molecular Mass: 146.1577664
• Monoisotopic Mass: 146.00017757
• SMILES: Sc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)S
• InChI: InChI=1S/C6H4F2S/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
• InChIKey: LFYVNHDFVIPZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluorobenzene-1-thiol
• IUPAC Traditional name: 3,5-difluorobenzenethiol
• Synonyms: 1,3-Difluoro-5-thiobenzene; 3,5-Difluorothiophenol

Database IDs

• CAS Number: 99389-26-1
• MDL Number: MFCD06201795
• PubChem SID: 162084899
• PubChem CID: 2758361

CALCULATED PROPERTIES

• Acid pKa: 4.661079
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.5540653
• LogD (pH = 7.4): 0.94546676
• Log P: 2.351857
• Molar Refractivity: 34.5006 cm^3
• Polarizability: 12.779082 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Irritant/Stench