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

• ChemBase ID: 40419
• Molecular Formular: C12H6Cl3N3
• Molecular Mass: 298.55514
• Monoisotopic Mass: 296.96273025
• SMILES: c1ccc(c(c1Cl)C(c1nnc(cc1)Cl)C#N)Cl
• Canonical SMILES: N#CC(c1c(Cl)cccc1Cl)c1ccc(nn1)Cl
• InChI: InChI=1S/C12H6Cl3N3/c13-8-2-1-3-9(14)12(8)7(6-16)10-4-5-11(15)18-17-10/h1-5,7H
• InChIKey: PFYNTACQTVXRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 209412-06-6
• MDL Number: MFCD00202119
• PubChem SID: 162045182
• PubChem CID: 2755040

CALCULATED PROPERTIES

• Acid pKa: 8.391761
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5658956
• LogD (pH = 7.4): 3.524345
• Log P: 3.5664523
• Molar Refractivity: 73.8245 cm^3
• Polarizability: 27.446606 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%