5-chloropyrimidine-2-carbonitrile

• ChemBase ID: 68455
• Molecular Formular: C5H2ClN3
• Molecular Mass: 139.54248
• Monoisotopic Mass: 138.99372476
• SMILES: c1(ncc(cn1)Cl)C#N
• Canonical SMILES: N#Cc1ncc(cn1)Cl
• InChI: InChI=1S/C5H2ClN3/c6-4-2-8-5(1-7)9-3-4/h2-3H
• InChIKey: XCZYVEHAGNDPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrimidine-2-carbonitrile
• IUPAC Traditional name: 5-chloropyrimidine-2-carbonitrile
• Synonyms: 5-Chloropyrimidine-2-carbonitrile

Database IDs

• CAS Number: 38275-56-8
• MDL Number: MFCD03001466
• PubChem SID: 162034186
• PubChem CID: 820198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1589093
• LogD (pH = 7.4): 1.1589093
• Log P: 1.1589093
• Molar Refractivity: 32.9096 cm^3
• Polarizability: 12.358541 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%