3,6-dichloropyridazine-4-carbonitrile

• ChemBase ID: 70754
• Molecular Formular: C5HCl2N3
• Molecular Mass: 173.98754
• Monoisotopic Mass: 172.95475241
• SMILES: c1(c(cc(nn1)Cl)C#N)Cl
• Canonical SMILES: N#Cc1cc(Cl)nnc1Cl
• InChI: InChI=1S/C5HCl2N3/c6-4-1-3(2-8)5(7)10-9-4/h1H
• InChIKey: PEVHRZSJJSZRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloropyridazine-4-carbonitrile
• IUPAC Traditional name: 3,6-dichloropyridazine-4-carbonitrile
• Synonyms: 3,6-Dichloropyridazine-4-carbonitrile

Database IDs

• CAS Number: 35857-93-3
• MDL Number: MFCD16621820
• PubChem SID: 162036467
• PubChem CID: 12370915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2803433
• LogD (pH = 7.4): 1.2803433
• Log P: 1.2803433
• Molar Refractivity: 41.2182 cm^3
• Polarizability: 14.45669 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+%