3-chloro-6-(4-fluoro-3-nitrophenyl)pyridazine

• ChemBase ID: 114247
• Molecular Formular: C10H5ClFN3O2
• Molecular Mass: 253.6170032
• Monoisotopic Mass: 253.00543232
• SMILES: [N+](=O)(c1cc(c2nnc(cc2)Cl)ccc1F)[O-]
• Canonical SMILES: Clc1ccc(nn1)c1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C10H5ClFN3O2/c11-10-4-3-8(13-14-10)6-1-2-7(12)9(5-6)15(16)17/h1-5H
• InChIKey: TYHRIDVBXQATNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(4-fluoro-3-nitrophenyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(4-fluoro-3-nitrophenyl)pyridazine
• Synonyms: 3-chloro-6-(4-fluoro-3-nitrophenyl)pyridazine

Database IDs

• MDL Number: MFCD16652708
• PubChem SID: 162099612
• PubChem CID: 33676236

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.715785
• LogD (pH = 7.4): 2.7157872
• Log P: 2.7157872
• Molar Refractivity: 61.9358 cm^3
• Polarizability: 23.059448 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.953

Product Information

• Purity: 95+%