4,6-dichloropyrimidine-5-carbonitrile

• ChemBase ID: 68295
• Molecular Formular: C5HCl2N3
• Molecular Mass: 173.98754
• Monoisotopic Mass: 172.95475241
• SMILES: c1nc(c(c(n1)Cl)C#N)Cl
• Canonical SMILES: N#Cc1c(Cl)ncnc1Cl
• InChI: InChI=1S/C5HCl2N3/c6-4-3(1-8)5(7)10-2-9-4/h2H
• InChIKey: IPEBKIMUIHKZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4,6-dichloropyrimidine-5-carbonitrile
• Synonyms: 4,6-Dichloropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 5305-45-3
• MDL Number: MFCD08460393
• PubChem SID: 162034027
• PubChem CID: 599371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5542754
• LogD (pH = 7.4): 1.5542754
• Log P: 1.5542754
• Molar Refractivity: 40.1761 cm^3
• Polarizability: 14.448516 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%