5-[3-(trifluoromethyl)phenyl]pyrimidine-2-thiol

• ChemBase ID: 42075
• Molecular Formular: C11H7F3N2S
• Molecular Mass: 256.2468896
• Monoisotopic Mass: 256.02820389
• SMILES: c1(ncc(c2cc(ccc2)C(F)(F)F)cn1)S
• Canonical SMILES: Sc1ncc(cn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2S/c12-11(13,14)9-3-1-2-7(4-9)8-5-15-10(17)16-6-8/h1-6H,(H,15,16,17)
• InChIKey: RYJWLINXWRLRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenyl]pyrimidine-2-thiol
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenyl]pyrimidine-2-thiol
• Synonyms: 5-[3-(Trifluoromethyl)phenyl]-2-pyrimidinylhydrosulfide; 2-Mercapto-5-[3-(trifluoromethyl)phenyl]pyrimidine; 5-[3-(Trifluoromethyl)phenyl]pyrimidine-2-thiol

Database IDs

• CAS Number: 344282-81-1
• MDL Number: MFCD00243479
• PubChem SID: 162046838
• PubChem CID: 2777694

CALCULATED PROPERTIES

• Acid pKa: 8.839461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3466096
• LogD (pH = 7.4): 3.331886
• Log P: 3.3468025
• Molar Refractivity: 61.788 cm^3
• Polarizability: 23.549662 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 265 °C; 262-265°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%