2-(6-chloropyridazin-3-yl)-2-(2-fluorophenyl)acetonitrile

• ChemBase ID: 40413
• Molecular Formular: C12H7ClFN3
• Molecular Mass: 247.6554832
• Monoisotopic Mass: 247.03125314
• SMILES: C(c1c(F)cccc1)(c1nnc(cc1)Cl)C#N
• Canonical SMILES: N#CC(c1ccccc1F)c1ccc(nn1)Cl
• InChI: InChI=1S/C12H7ClFN3/c13-12-6-5-11(16-17-12)9(7-15)8-3-1-2-4-10(8)14/h1-6,9H
• InChIKey: VIUNVHHXBJJUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridazin-3-yl)-2-(2-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(6-chloropyridazin-3-yl)-2-(2-fluorophenyl)acetonitrile
• Synonyms: 2-(6-Chloro-3-pyridazinyl)-2-(2-fluorophenyl)-acetonitrile; 2-(6-chloro-3-pyridazinyl)-2-(2-fluorophenyl)acetonitrile; 2-(6-Chloro-3-pyridazinyl)-2-(2-fluorophenyl)acetonitrile 97%

Database IDs

• CAS Number: 154419-42-8
• MDL Number: MFCD00202113
• PubChem SID: 162045176
• PubChem CID: 5708409

CALCULATED PROPERTIES

• Acid pKa: 8.773164
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5008335
• LogD (pH = 7.4): 2.483069
• Log P: 2.501065
• Molar Refractivity: 64.4313 cm^3
• Polarizability: 23.323774 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71 °C; 69-71°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%