2-(6-chloropyridazin-3-yl)-2-phenylacetonitrile

• ChemBase ID: 41582
• Molecular Formular: C12H8ClN3
• Molecular Mass: 229.66502
• Monoisotopic Mass: 229.04067495
• SMILES: n1nc(ccc1C(c1ccccc1)C#N)Cl
• Canonical SMILES: N#CC(c1ccccc1)c1ccc(nn1)Cl
• InChI: InChI=1S/C12H8ClN3/c13-12-7-6-11(15-16-12)10(8-14)9-4-2-1-3-5-9/h1-7,10H
• InChIKey: AVFQUMVXIBTANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridazin-3-yl)-2-phenylacetonitrile
• IUPAC Traditional name: 2-(6-chloropyridazin-3-yl)-2-phenylacetonitrile
• Synonyms: 2-(6-Chloro-3-pyridazinyl)-2-phenylacetonitrile; alpha-(6-Chloro-3-pyridazinyl)phenylacetonitrile; 6-Chloro-alpha-phenyl-3-pyridazineacetonitrile; 6-氯-α-苯基-3-哒嗪乙腈

Database IDs

• CAS Number: 73535-73-6
• MDL Number: MFCD00140699
• PubChem SID: 162046345
• PubChem CID: 5706838

CALCULATED PROPERTIES

• Acid pKa: 10.677297
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3583598
• LogD (pH = 7.4): 2.358134
• Log P: 2.358363
• Molar Refractivity: 64.2149 cm^3
• Polarizability: 23.606531 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; 97%