2-(4,6-dichloropyrimidin-2-yl)acetonitrile

• ChemBase ID: 288645
• Molecular Formular: C6H3Cl2N3
• Molecular Mass: 188.01412
• Monoisotopic Mass: 186.97040247
• SMILES: N#CCc1nc(Cl)cc(Cl)n1
• Canonical SMILES: N#CCc1nc(Cl)cc(n1)Cl
• InChI: InChI=1S/C6H3Cl2N3/c7-4-3-5(8)11-6(10-4)1-2-9/h3H,1H2
• InChIKey: VUULABSLYIJIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dichloropyrimidin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4,6-dichloropyrimidin-2-yl)acetonitrile
• Synonyms: 2-(4,6-Dichloropyrimidin-2-yl)acetonitrile

Database IDs

• CAS Number: 63155-43-1
• PubChem SID: 180674176
• PubChem CID: 226795

CALCULATED PROPERTIES

• Acid pKa: 10.925596
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0866063
• LogD (pH = 7.4): 2.0864787
• Log P: 2.086608
• Molar Refractivity: 44.4023 cm^3
• Polarizability: 16.08705 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%