6-chloropyrimidine-4-carbonitrile

• ChemBase ID: 804865
• Molecular Formular: C5H2ClN3
• Molecular Mass: 139.54248
• Monoisotopic Mass: 138.99372476
• SMILES: c1c(ncnc1Cl)C#N
• Canonical SMILES: Clc1cc(ncn1)C#N
• InChI: InChI=1S/C5H2ClN3/c6-5-1-4(2-7)8-3-9-5/h1,3H
• InChIKey: AJRPBTWNTZPVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyrimidine-4-carbonitrile
• IUPAC Traditional name: 6-chloropyrimidine-4-carbonitrile
• Synonyms: 6-CHLOROPYRIMIDINE-4-CARBONITRILE

Database IDs

• CAS Number: 939986-65-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1159039
• LogD (pH = 7.4): 1.1159039
• Log P: 1.1159039
• Molar Refractivity: 33.938 cm^3
• Polarizability: 12.3896475 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%