3-chloro-6-[3-(trifluoromethyl)phenyl]pyridazine

• ChemBase ID: 114239
• Molecular Formular: C11H6ClF3N2
• Molecular Mass: 258.6269496
• Monoisotopic Mass: 258.01716054
• SMILES: C(c1cc(c2nnc(cc2)Cl)ccc1)(F)(F)F
• Canonical SMILES: Clc1ccc(nn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H6ClF3N2/c12-10-5-4-9(16-17-10)7-2-1-3-8(6-7)11(13,14)15/h1-6H
• InChIKey: TVWOBKTURBXCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[3-(trifluoromethyl)phenyl]pyridazine
• IUPAC Traditional name: 3-chloro-6-[3-(trifluoromethyl)phenyl]pyridazine
• Synonyms: 3-chloro-6-[3-(trifluoromethyl)phenyl]pyridazine

Database IDs

• MDL Number: MFCD12439035
• PubChem SID: 162100547
• PubChem CID: 12449552

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5109472
• LogD (pH = 7.4): 3.5109494
• Log P: 3.5109494
• Molar Refractivity: 60.3684 cm^3
• Polarizability: 22.51073 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Partition Coefficient: 4.80176
• Hydrophobicity(logP): 3.267

Product Information

• Purity: 95%; 95+%