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

• ChemBase ID: 40616
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: n1nc(ccc1C(c1ccc(cc1)C)C#N)Cl
• Canonical SMILES: N#CC(c1ccc(nn1)Cl)c1ccc(cc1)C
• InChI: InChI=1S/C13H10ClN3/c1-9-2-4-10(5-3-9)11(8-15)12-6-7-13(14)17-16-12/h2-7,11H,1H3
• InChIKey: BSXPVUKZVCIWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(6-chloropyridazin-3-yl)-2-(4-methylphenyl)acetonitrile
• Synonyms: 2-(6-chloro-3-pyridazinyl)-2-(4-methylphenyl)acetonitrile; alpha-(6-Chloro-3-pyridazinyl)-4-methylphenylacetonitrile; 6-Chloro-alpha-(4-methylphenyl)-3-pyridazineacetonitrile; 2-(6-Chloro-3-pyridazinyl)-2-(4-methylphenyl)-acetonitrile; 6-氯-α-(4-甲基苯基)-3-哒嗪乙腈

Database IDs

• CAS Number: 339008-32-1
• MDL Number: MFCD00214777
• PubChem SID: 162045379
• PubChem CID: 2764222

CALCULATED PROPERTIES

• Acid pKa: 10.833428
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8717823
• LogD (pH = 7.4): 2.8716245
• Log P: 2.8717844
• Molar Refractivity: 69.2561 cm^3
• Polarizability: 25.36882 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%