4-chloropyrimidine-5-carbonitrile

• ChemBase ID: 288393
• Molecular Formular: C5H2ClN3
• Molecular Mass: 139.54248
• Monoisotopic Mass: 138.99372476
• SMILES: Clc1c(cncn1)C#N
• Canonical SMILES: N#Cc1cncnc1Cl
• InChI: InChI=1S/C5H2ClN3/c6-5-4(1-7)2-8-3-9-5/h2-3H
• InChIKey: ZVJJQADVZUHQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloropyrimidine-5-carbonitrile
• Synonyms: 4-Chloropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 16357-68-9
• MDL Number: MFCD00234003
• PubChem SID: 180673924
• PubChem CID: 13126909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7300535
• LogD (pH = 7.4): 0.7300535
• Log P: 0.7300535
• Molar Refractivity: 34.31 cm^3
• Polarizability: 12.401195 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%