3-bromopyridazine

• ChemBase ID: 69143
• Molecular Formular: C4H3BrN2
• Molecular Mass: 158.98402
• Monoisotopic Mass: 157.94796011
• SMILES: c1(cccnn1)Br
• Canonical SMILES: Brc1cccnn1
• InChI: InChI=1S/C4H3BrN2/c5-4-2-1-3-6-7-4/h1-3H
• InChIKey: ILYSUJOMLYXAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridazine
• IUPAC Traditional name: 3-bromopyridazine
• Synonyms: 3-Bromopyridazine

Database IDs

• CAS Number: 88491-61-6
• MDL Number: MFCD10688587
• PubChem SID: 162034872
• PubChem CID: 13126699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75007236
• LogD (pH = 7.4): 0.750078
• Log P: 0.7500781
• Molar Refractivity: 32.2294 cm^3
• Polarizability: 11.566465 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.28

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%