3-chloropyridazine-4-carbonitrile

• ChemBase ID: 70857
• Molecular Formular: C5H2ClN3
• Molecular Mass: 139.54248
• Monoisotopic Mass: 138.99372476
• SMILES: c1(c(ccnn1)C#N)Cl
• Canonical SMILES: N#Cc1ccnnc1Cl
• InChI: InChI=1S/C5H2ClN3/c6-5-4(3-7)1-2-8-9-5/h1-2H
• InChIKey: GAQMHKPMJLFJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridazine-4-carbonitrile
• IUPAC Traditional name: 3-chloropyridazine-4-carbonitrile
• Synonyms: 3-Chloropyridazine-4-carbonitrile

Database IDs

• CAS Number: 1445-56-3
• MDL Number: MFCD11040160
• PubChem SID: 162036565
• PubChem CID: 12370972

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45612147
• LogD (pH = 7.4): 0.45612147
• Log P: 0.45612147
• Molar Refractivity: 35.3521 cm^3
• Polarizability: 12.418087 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%