3-(chloromethyl)pyridazine

• ChemBase ID: 63220
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: n1c(CCl)cccn1
• Canonical SMILES: ClCc1cccnn1
• InChI: InChI=1S/C5H5ClN2/c6-4-5-2-1-3-7-8-5/h1-3H,4H2
• InChIKey: TWCGCUQPXQOQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)pyridazine
• IUPAC Traditional name: 3-(chloromethyl)pyridazine
• Synonyms: 3-(Chloromethyl)pyridazine

Database IDs

• CAS Number: 41227-72-9
• MDL Number: MFCD13189576
• PubChem SID: 162028959
• PubChem CID: 14239712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44443485
• LogD (pH = 7.4): 0.4445164
• Log P: 0.4445174
• Molar Refractivity: 33.1091 cm^3
• Polarizability: 12.23342 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%