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

• ChemBase ID: 114244
• Molecular Formular: C10H5Cl2N3O2
• Molecular Mass: 270.0716
• Monoisotopic Mass: 268.97588178
• SMILES: [N+](=O)(c1cc(c2nnc(cc2)Cl)ccc1Cl)[O-]
• Canonical SMILES: Clc1ccc(nn1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H5Cl2N3O2/c11-7-2-1-6(5-9(7)15(16)17)8-3-4-10(12)14-13-8/h1-5H
• InChIKey: LGVZSMPAKLBSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652707
• PubChem SID: 162099312
• PubChem CID: 33676226

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1771278
• LogD (pH = 7.4): 3.1771297
• Log P: 3.1771297
• Molar Refractivity: 66.5242 cm^3
• Polarizability: 25.269745 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.392

Product Information

• Purity: 95+%