4-tert-butyl-3,6-dichloropyridazine

• ChemBase ID: 65786
• Molecular Formular: C8H10Cl2N2
• Molecular Mass: 205.0844
• Monoisotopic Mass: 204.02210369
• SMILES: c1c(c(nnc1Cl)Cl)C(C)(C)C
• Canonical SMILES: Clc1nnc(c(c1)C(C)(C)C)Cl
• InChI: InChI=1S/C8H10Cl2N2/c1-8(2,3)5-4-6(9)11-12-7(5)10/h4H,1-3H3
• InChIKey: DTUZXHRABOWYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-3,6-dichloropyridazine
• IUPAC Traditional name: 4-tert-butyl-3,6-dichloropyridazine
• Synonyms: 4-tert-Butyl-3,6-dichloropyridazine; 3,6-Dichloro-4-tert-butylpyridazine; 3,6-Dichloro-4-(1,1-dimethylethyl)pyridazine

Database IDs

• CAS Number: 22808-29-3
• MDL Number: MFCD01938756
• PubChem SID: 162031525
• PubChem CID: 89846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9693034
• LogD (pH = 7.4): 2.9693034
• Log P: 2.9693034
• Molar Refractivity: 54.1625 cm^3
• Polarizability: 19.772707 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil
• Boiling Point: 297°C
• Density: 1.231
• Refractive Index: 1.52

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%