3,6-diiodopyridazine

• ChemBase ID: 44396
• Molecular Formular: C4H2I2N2
• Molecular Mass: 331.88102
• Monoisotopic Mass: 331.83074407
• SMILES: n1nc(I)ccc1I
• Canonical SMILES: Ic1ccc(nn1)I
• InChI: InChI=1S/C4H2I2N2/c5-3-1-2-4(6)8-7-3/h1-2H
• InChIKey: GCLHXKPPHRIJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diiodopyridazine
• IUPAC Traditional name: 3,6-diiodopyridazine
• Synonyms: 3,6-Diiodopyridazine; 3,6-Diiodopyridazine; 3,6-二碘哒嗪

Database IDs

• CAS Number: 20698-04-8
• MDL Number: MFCD01004249
• PubChem SID: 162049159
• PubChem CID: 250383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6988677
• LogD (pH = 7.4): 1.6988677
• Log P: 1.6988677
• Molar Refractivity: 49.9056 cm^3
• Polarizability: 19.650047 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-160 °C; 170 - 172 °C; 170-172°C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C4H2I2N2

DETAILS

Sigma Aldrich - 708364

Packaging
1, 5 g in glass bottle