2-(6-chloropyridazin-3-yl)-2-(4-methoxyphenyl)acetonitrile

• ChemBase ID: 41581
• Molecular Formular: C13H10ClN3O
• Molecular Mass: 259.691
• Monoisotopic Mass: 259.05123964
• SMILES: n1nc(ccc1C(c1ccc(cc1)OC)C#N)Cl
• Canonical SMILES: N#CC(c1ccc(nn1)Cl)c1ccc(cc1)OC
• InChI: InChI=1S/C13H10ClN3O/c1-18-10-4-2-9(3-5-10)11(8-15)12-6-7-13(14)17-16-12/h2-7,11H,1H3
• InChIKey: BNXJYNKMIAFMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 338752-84-4
• MDL Number: MFCD00140696
• PubChem SID: 162046344
• PubChem CID: 5706837

CALCULATED PROPERTIES

• Acid pKa: 10.581334
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.200688
• LogD (pH = 7.4): 2.200406
• Log P: 2.2006917
• Molar Refractivity: 70.6781 cm^3
• Polarizability: 26.139688 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%