5-chloro-2,4-difluoropyrimidine

• ChemBase ID: 32063
• Molecular Formular: C4HClF2N2
• Molecular Mass: 150.5139464
• Monoisotopic Mass: 149.97963216
• SMILES: c1(nc(c(cn1)Cl)F)F
• Canonical SMILES: Fc1ncc(c(n1)F)Cl
• InChI: InChI=1S/C4HClF2N2/c5-2-1-8-4(7)9-3(2)6/h1H
• InChIKey: XZSZSTCLQANXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4-difluoropyrimidine
• IUPAC Traditional name: 5-chloro-2,4-difluoropyrimidine
• Synonyms: 5-Chloro-2,4-difluoropyrimidine

Database IDs

• CAS Number: 25151-07-9
• MDL Number: MFCD04972716
• PubChem SID: 160995370
• PubChem CID: 591662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8113738
• LogD (pH = 7.4): 1.8113738
• Log P: 1.8113738
• Molar Refractivity: 29.6218 cm^3
• Polarizability: 10.256508 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: 98%