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

• ChemBase ID: 114224
• Molecular Formular: C10H6ClN3O2
• Molecular Mass: 235.62654
• Monoisotopic Mass: 235.01485413
• SMILES: [N+](=O)(c1ccc(c2nnc(cc2)Cl)cc1)[O-]
• Canonical SMILES: Clc1ccc(nn1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H6ClN3O2/c11-10-6-5-9(12-13-10)7-1-3-8(4-2-7)14(15)16/h1-6H
• InChIKey: QODAYFZQLZHNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00458729
• PubChem SID: 162099370
• PubChem CID: 6405253

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5730834
• LogD (pH = 7.4): 2.573085
• Log P: 2.573085
• Molar Refractivity: 61.7194 cm^3
• Polarizability: 23.317493 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.765

Product Information

• Purity: 95+%