3,6-dibromopyridazine

• ChemBase ID: 63824
• Molecular Formular: C4H2Br2N2
• Molecular Mass: 237.88008
• Monoisotopic Mass: 235.85847207
• SMILES: n1nc(Br)ccc1Br
• Canonical SMILES: Brc1ccc(nn1)Br
• InChI: InChI=1S/C4H2Br2N2/c5-3-1-2-4(6)8-7-3/h1-2H
• InChIKey: VQAFMTSSCUETHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dibromopyridazine
• IUPAC Traditional name: 3,6-dibromopyridazine
• Synonyms: 3,6-Dibromopyridazine; 3,6-Dibromo-1,2-diazine; 3,6-Dibromopyridazine

Database IDs

• CAS Number: 17973-86-3
• MDL Number: MFCD00233947
• PubChem SID: 162029563
• PubChem CID: 248852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7243527
• LogD (pH = 7.4): 1.7243527
• Log P: 1.7243527
• Molar Refractivity: 40.6944 cm^3
• Polarizability: 14.807254 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117°C; 117-121 °C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C4H2Br2N2

DETAILS

Sigma Aldrich - 738255

Packaging
1 g in glass bottle