3-tert-butyl-6-chloropyridazine

• ChemBase ID: 276537
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: n1nc(ccc1C(C)(C)C)Cl
• Canonical SMILES: CC(c1ccc(nn1)Cl)(C)C
• InChI: InChI=1S/C8H11ClN2/c1-8(2,3)6-4-5-7(9)11-10-6/h4-5H,1-3H3
• InChIKey: BMEMBHNMSYYDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-6-chloropyridazine
• IUPAC Traditional name: 3-tert-butyl-6-chloropyridazine
• Synonyms: 3-tert-butyl-6-chloropyridazine

Database IDs

• MDL Number: MFCD08062114
• PubChem SID: 164332447
• PubChem CID: 13499979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.530917
• LogD (pH = 7.4): 2.5309317
• Log P: 2.530932
• Molar Refractivity: 47.9244 cm^3
• Polarizability: 17.781061 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.106

Product Information

• Purity: 95%