3-chloro-6-cyclopropyl-4-(trifluoromethyl)pyridazine

• ChemBase ID: 257609
• Molecular Formular: C8H6ClF3N2
• Molecular Mass: 222.5948496
• Monoisotopic Mass: 222.01716054
• SMILES: c1(C(F)(F)F)cc(nnc1Cl)C1CC1
• Canonical SMILES: Clc1nnc(cc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C8H6ClF3N2/c9-7-5(8(10,11)12)3-6(13-14-7)4-1-2-4/h3-4H,1-2H2
• InChIKey: ZCYSREKYURKOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-cyclopropyl-4-(trifluoromethyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-cyclopropyl-4-(trifluoromethyl)pyridazine
• Synonyms: 3-chloro-6-cyclopropyl-4-(trifluoromethyl)pyridazine

Database IDs

• MDL Number: MFCD09040689
• PubChem SID: 164313519
• PubChem CID: 16228742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3890336
• LogD (pH = 7.4): 2.38904
• Log P: 2.3890402
• Molar Refractivity: 47.5949 cm^3
• Polarizability: 16.636322 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 1.885

Product Information

• Purity: 95%