5-chloro-2,4-difluoro-6-methylpyrimidine

• ChemBase ID: 97220
• Molecular Formular: C5H3ClF2N2
• Molecular Mass: 164.5405264
• Monoisotopic Mass: 163.99528223
• SMILES: n1c(nc(c(c1F)Cl)C)F
• Canonical SMILES: Fc1nc(C)c(c(n1)F)Cl
• InChI: InChI=1S/C5H3ClF2N2/c1-2-3(6)4(7)10-5(8)9-2/h1H3
• InChIKey: RMULVUFPLMJWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4-difluoro-6-methylpyrimidine
• IUPAC Traditional name: 5-chloro-2,4-difluoro-6-methylpyrimidine
• Synonyms: 5-Chloro-2,6-difluoro-4-methylpyrimidine; 5-Chloro-2,4-difluoro-6-methylpyrimidine; 5-Chloro-2,4-difluoro-6-methylpyrimidine 98%

Database IDs

• CAS Number: 72630-78-5
• MDL Number: MFCD00036058
• PubChem SID: 162083831
• PubChem CID: 13026333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.942744
• LogD (pH = 7.4): 1.942744
• Log P: 1.942744
• Molar Refractivity: 34.2133 cm^3
• Polarizability: 11.952205 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3°C

Safety Information

• Storage Warning: Irritant