2-(6-chloropyridazin-3-yl)-2-(2,4-dichlorophenyl)acetonitrile

• ChemBase ID: 41794
• Molecular Formular: C12H6Cl3N3
• Molecular Mass: 298.55514
• Monoisotopic Mass: 296.96273025
• SMILES: c1(C(c2nnc(cc2)Cl)C#N)c(cc(cc1)Cl)Cl
• Canonical SMILES: N#CC(c1ccc(cc1Cl)Cl)c1ccc(nn1)Cl
• InChI: InChI=1S/C12H6Cl3N3/c13-7-1-2-8(10(14)5-7)9(6-16)11-3-4-12(15)18-17-11/h1-5,9H
• InChIKey: FAOVXZQPGCBKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridazin-3-yl)-2-(2,4-dichlorophenyl)acetonitrile
• IUPAC Traditional name: 2-(6-chloropyridazin-3-yl)-2-(2,4-dichlorophenyl)acetonitrile
• Synonyms: 2-(6-Chloro-3-pyridazinyl)-2-(2,4-dichlorophenyl)-acetonitrile; 2-(6-chloro-3-pyridazinyl)-2-(2,4-dichlorophenyl)acetonitrile

Database IDs

• CAS Number: 209412-09-9
• MDL Number: MFCD00140702
• PubChem SID: 162046557
• PubChem CID: 5706842

CALCULATED PROPERTIES

• Acid pKa: 9.232556
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.566372
• LogD (pH = 7.4): 3.5601187
• Log P: 3.5664523
• Molar Refractivity: 73.8245 cm^3
• Polarizability: 27.441273 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%