3-chloro-6-iodopyridazine

• ChemBase ID: 41144
• Molecular Formular: C4H2ClIN2
• Molecular Mass: 240.42955
• Monoisotopic Mass: 239.89512375
• SMILES: n1nc(Cl)ccc1I
• Canonical SMILES: Clc1ccc(nn1)I
• InChI: InChI=1S/C4H2ClIN2/c5-3-1-2-4(6)8-7-3/h1-2H
• InChIKey: PNEPCDPKMXJYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-iodopyridazine
• IUPAC Traditional name: 3-chloro-6-iodopyridazine
• Synonyms: 3-Chloro-6-iodopyridazine

Database IDs

• CAS Number: 135034-10-5
• MDL Number: MFCD08275187
• PubChem SID: 162045907
• PubChem CID: 15418839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5615574
• LogD (pH = 7.4): 1.5615574
• Log P: 1.5615574
• Molar Refractivity: 42.7011 cm^3
• Polarizability: 16.058962 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-120°C; 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%