3-[3,5-bis(trifluoromethyl)phenyl]-6-chloropyridazine

• ChemBase ID: 96796
• Molecular Formular: C12H5ClF6N2
• Molecular Mass: 326.6249192
• Monoisotopic Mass: 326.00454517
• SMILES: n1c(ccc(n1)Cl)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Clc1ccc(nn1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H5ClF6N2/c13-10-2-1-9(20-21-10)6-3-7(11(14,15)16)5-8(4-6)12(17,18)19/h1-5H
• InChIKey: ANCOCQICNFECRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloropyridazine
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]-6-chloropyridazine
• Synonyms: 6-[3,5-Bis(trifluoromethyl)phenyl]-3-chloropyridazine

Database IDs

• MDL Number: MFCD06801347
• PubChem SID: 162083443
• PubChem CID: 15445193

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.388796
• LogD (pH = 7.4): 4.3887978
• Log P: 4.3887978
• Molar Refractivity: 66.3421 cm^3
• Polarizability: 23.990107 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant