4-(4-fluorophenyl)pyrimidine-2-thiol

• ChemBase ID: 40049
• Molecular Formular: C10H7FN2S
• Molecular Mass: 206.2393832
• Monoisotopic Mass: 206.03139745
• SMILES: n1c(nccc1c1ccc(cc1)F)S
• Canonical SMILES: Fc1ccc(cc1)c1ccnc(n1)S
• InChI: InChI=1S/C10H7FN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)
• InChIKey: IKNROSDVLWITKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(4-fluorophenyl)pyrimidine-2-thiol
• Synonyms: 4-(4-Fluorophenyl)-2-pyrimidinethiol

Database IDs

• CAS Number: 155957-43-0
• MDL Number: MFCD01315002
• PubChem SID: 162044812
• PubChem CID: 1474642

CALCULATED PROPERTIES

• Acid pKa: 9.067772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9973772
• LogD (pH = 7.4): 2.9886217
• Log P: 2.9975064
• Molar Refractivity: 55.6587 cm^3
• Polarizability: 22.207317 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 °C; 225°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%