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

• ChemBase ID: 297506
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: Cc1cccc(c1)C(C#N)c1ccc(nn1)Cl
• Canonical SMILES: N#CC(c1cccc(c1)C)c1ccc(nn1)Cl
• InChI: InChI=1S/C13H10ClN3/c1-9-3-2-4-10(7-9)11(8-15)12-5-6-13(14)17-16-12/h2-7,11H,1H3
• InChIKey: CTRXOKALOFTXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 339008-33-2
• MDL Number: MFCD00214778
• PubChem SID: 180683037
• PubChem CID: 6409738

CALCULATED PROPERTIES

• Acid pKa: 10.8702135
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8717823
• LogD (pH = 7.4): 2.8716376
• Log P: 2.8717844
• Molar Refractivity: 69.2561 cm^3
• Polarizability: 25.36886 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 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