3-chloro-6-(trifluoromethyl)pyridazine

• ChemBase ID: 66127
• Molecular Formular: C5H2ClF3N2
• Molecular Mass: 182.5309896
• Monoisotopic Mass: 181.98586041
• SMILES: c1(ccc(nn1)C(F)(F)F)Cl
• Canonical SMILES: FC(c1ccc(nn1)Cl)(F)F
• InChI: InChI=1S/C5H2ClF3N2/c6-4-2-1-3(10-11-4)5(7,8)9/h1-2H
• InChIKey: AZNKQIFEMQHORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(trifluoromethyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(trifluoromethyl)pyridazine
• Synonyms: 3-Chloro-6-trifluoromethyl-pyridazine; 3-Chloro-6-(trifluoromethyl)pyridazine; 3-Chloro-6-(trifluoromethyl)-1,2-diazine

Database IDs

• CAS Number: 258506-68-2
• MDL Number: MFCD08275188
• PubChem SID: 162031866
• PubChem CID: 28242526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8637241
• LogD (pH = 7.4): 1.8637241
• Log P: 1.8637241
• Molar Refractivity: 35.2322 cm^3
• Polarizability: 12.076673 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52°C
• Hydrophobicity(logP): 1.292

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%