2,5-difluorobenzene-1-thiol

• ChemBase ID: 249760
• Molecular Formular: C6H4F2S
• Molecular Mass: 146.1577664
• Monoisotopic Mass: 146.00017757
• SMILES: c1(cc(ccc1F)F)S
• Canonical SMILES: Fc1ccc(c(c1)S)F
• InChI: InChI=1S/C6H4F2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
• InChIKey: PQRVQUXEBQKVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluorobenzene-1-thiol
• IUPAC Traditional name: 2,5-difluorobenzenethiol
• Synonyms: 2,5-difluorobenzenethiol

Database IDs

• CAS Number: 77380-28-0
• MDL Number: MFCD04973437
• PubChem SID: 164305670
• PubChem CID: 3836323

CALCULATED PROPERTIES

• Acid pKa: 4.5588408
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.4865764
• LogD (pH = 7.4): 0.94138354
• Log P: 2.351857
• Molar Refractivity: 34.5006 cm^3
• Polarizability: 12.785274 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.01

Product Information

• Purity: 95%