2-chloropyrimidine-5-carbonitrile

• ChemBase ID: 67973
• Molecular Formular: C5H2ClN3
• Molecular Mass: 139.54248
• Monoisotopic Mass: 138.99372476
• SMILES: c1(ncc(cn1)C#N)Cl
• Canonical SMILES: N#Cc1cnc(nc1)Cl
• InChI: InChI=1S/C5H2ClN3/c6-5-8-2-4(1-7)3-9-5/h2-3H
• InChIKey: FXQSUQZXESNFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-chloropyrimidine-5-carbonitrile
• Synonyms: 2-Chloro-5-pyrimidinecarbonitrile

Database IDs

• CAS Number: 1753-50-0
• MDL Number: MFCD10697145
• PubChem SID: 162033705
• PubChem CID: 21473592

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.814382
• LogD (pH = 7.4): 0.814382
• Log P: 0.814382
• Molar Refractivity: 33.9425 cm^3
• Polarizability: 12.443133 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%