4,6-dichloro-5-fluoro-2-methylpyrimidine

• ChemBase ID: 54910
• Molecular Formular: C5H3Cl2FN2
• Molecular Mass: 180.9951232
• Monoisotopic Mass: 179.96573169
• SMILES: c1(nc(c(c(n1)Cl)F)Cl)C
• Canonical SMILES: Cc1nc(Cl)c(c(n1)Cl)F
• InChI: InChI=1S/C5H3Cl2FN2/c1-2-9-4(6)3(8)5(7)10-2/h1H3
• InChIKey: IWPZWKNMDQSDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-fluoro-2-methylpyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-fluoro-2-methylpyrimidine
• Synonyms: 4,6-Dichloro-5-fluoro-2-methylpyrimidine

Database IDs

• CAS Number: 105806-13-1
• MDL Number: MFCD11520450
• PubChem SID: 162059673
• PubChem CID: 13731033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4168692
• LogD (pH = 7.4): 2.4168692
• Log P: 2.4168692
• Molar Refractivity: 39.2953 cm^3
• Polarizability: 14.176253 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%; 96%; 98%