6-chloropyridazine-3-carbonitrile

• ChemBase ID: 53178
• Molecular Formular: C5H2ClN3
• Molecular Mass: 139.54248
• Monoisotopic Mass: 138.99372476
• SMILES: c1(ccc(nn1)C#N)Cl
• Canonical SMILES: Clc1ccc(nn1)C#N
• InChI: InChI=1S/C5H2ClN3/c6-5-2-1-4(3-7)8-9-5/h1-2H
• InChIKey: YMUOLGNUZURDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridazine-3-carbonitrile
• IUPAC Traditional name: 6-chloropyridazine-3-carbonitrile
• Synonyms: 6-Chloropyridazine-3-carbonitrile; 6-Chloro-3-pyridazinecarbonitrile

Database IDs

• CAS Number: 35857-89-7
• MDL Number: MFCD09835352
• PubChem SID: 162057941
• PubChem CID: 13382871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8419718
• LogD (pH = 7.4): 0.8419718
• Log P: 0.8419718
• Molar Refractivity: 34.9801 cm^3
• Polarizability: 12.4058275 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Partition Coefficient: 1.53
• Hydrophobicity(logP): -0.073

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%