3-bromo-6-methylpyridazine

• ChemBase ID: 69136
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: c1(ccc(nn1)C)Br
• Canonical SMILES: Cc1ccc(nn1)Br
• InChI: InChI=1S/C5H5BrN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3
• InChIKey: RACIHBXDZONTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-methylpyridazine
• IUPAC Traditional name: 3-bromo-6-methylpyridazine
• Synonyms: 3-Bromo-6-methylpyridazine

Database IDs

• CAS Number: 65202-58-6
• MDL Number: MFCD09831907
• PubChem SID: 162034865
• PubChem CID: 11959086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8813919
• LogD (pH = 7.4): 0.88144755
• Log P: 0.88144827
• Molar Refractivity: 36.8209 cm^3
• Polarizability: 13.28758 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%