3,4,6-trichloropyridazine

• ChemBase ID: 39873
• Molecular Formular: C4HCl3N2
• Molecular Mass: 183.42314
• Monoisotopic Mass: 181.92053108
• SMILES: n1c(c(cc(n1)Cl)Cl)Cl
• Canonical SMILES: Clc1nnc(c(c1)Cl)Cl
• InChI: InChI=1S/C4HCl3N2/c5-2-1-3(6)8-9-4(2)7/h1H
• InChIKey: LJDQXQOPXOLCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,6-trichloropyridazine
• IUPAC Traditional name: 3,4,6-trichloropyridazine
• Synonyms: 3,4,6-Trichloropyridazine

Database IDs

• CAS Number: 6082-66-2
• MDL Number: MFCD00834957
• PubChem SID: 161003180
• PubChem CID: 95123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0282917
• LogD (pH = 7.4): 2.0282917
• Log P: 2.0282917
• Molar Refractivity: 40.3014 cm^3
• Polarizability: 14.593289 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 °C
• Hydrophobicity(logP): 1.606

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%