2-(pyridazin-4-yl)acetonitrile

• ChemBase ID: 63209
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: n1ccc(CC#N)cn1
• Canonical SMILES: N#CCc1ccnnc1
• InChI: InChI=1S/C6H5N3/c7-3-1-6-2-4-8-9-5-6/h2,4-5H,1H2
• InChIKey: TVQXLINRIUVLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridazin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(pyridazin-4-yl)acetonitrile
• Synonyms: 4-Pyridazineacetonitrile

Database IDs

• CAS Number: 1142927-95-4
• MDL Number: MFCD17015867
• PubChem SID: 162028948
• PubChem CID: 57415826

CALCULATED PROPERTIES

• Acid pKa: 11.685713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5287587
• LogD (pH = 7.4): -0.5285252
• Log P: -0.5284994
• Molar Refractivity: 34.0513 cm^3
• Polarizability: 12.072322 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%