4-bromo-2,5-difluorobenzene-1-thiol

• ChemBase ID: 236114
• Molecular Formular: C6H3BrF2S
• Molecular Mass: 225.0538264
• Monoisotopic Mass: 223.91068954
• SMILES: c1c(c(cc(c1F)Br)F)S
• Canonical SMILES: Fc1cc(Br)c(cc1S)F
• InChI: InChI=1S/C6H3BrF2S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
• InChIKey: XSGKHVPYFWMQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-difluorobenzene-1-thiol
• IUPAC Traditional name: 4-bromo-2,5-difluorobenzenethiol
• Synonyms: 4-bromo-2,5-difluorobenzene-1-thiol

Database IDs

• MDL Number: MFCD12026144
• PubChem SID: 164292024
• PubChem CID: 50998010

CALCULATED PROPERTIES

• Acid pKa: 4.258101
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.0730827
• LogD (pH = 7.4): 1.7023352
• Log P: 3.1206095
• Molar Refractivity: 42.1234 cm^3
• Polarizability: 15.873821 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 3.89

Product Information

• Purity: 95%