4-chloro-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 42125
• Molecular Formular: C6H4ClF3N2S
• Molecular Mass: 228.6225696
• Monoisotopic Mass: 227.97358148
• SMILES: n1c(nc(cc1Cl)C(F)(F)F)SC
• Canonical SMILES: CSc1nc(Cl)cc(n1)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2S/c1-13-5-11-3(6(8,9)10)2-4(7)12-5/h2H,1H3
• InChIKey: GOORQLLDZBAQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-Chloro-2-(methylsulfanyl)-6-(trifluoromethyl)-pyrimidine; 4-chloro-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine; 4-Chloro-2-(methylthio)-6-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 16097-63-5
• MDL Number: MFCD00269080
• PubChem SID: 162046888
• PubChem CID: 248063

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4446592
• LogD (pH = 7.4): 3.4446592
• Log P: 3.4446592
• Molar Refractivity: 46.895 cm^3
• Polarizability: 16.839684 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT, KEEP COLD; Irritant/Stench
• TSCA Listed: false

Product Information

• Purity: >95%