3-(tert-butoxy)-6-chloropyridazine

• ChemBase ID: 41436
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: n1nc(Cl)ccc1OC(C)(C)C
• Canonical SMILES: CC(Oc1ccc(nn1)Cl)(C)C
• InChI: InChI=1S/C8H11ClN2O/c1-8(2,3)12-7-5-4-6(9)10-11-7/h4-5H,1-3H3
• InChIKey: HKZAMDDJDQKSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)-6-chloropyridazine
• IUPAC Traditional name: 3-(tert-butoxy)-6-chloropyridazine
• Synonyms: 3-(tert-Butoxy)-6-chloropyridazine

Database IDs

• CAS Number: 17321-24-3
• MDL Number: MFCD03425769
• PubChem SID: 162046199
• PubChem CID: 2763957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0907712
• LogD (pH = 7.4): 2.0907712
• Log P: 2.0907712
• Molar Refractivity: 50.2128 cm^3
• Polarizability: 18.56634 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%