2-bromo-6-(tert-butoxy)pyridine

• ChemBase ID: 816222
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: n1c(cccc1OC(C)(C)C)Br
• Canonical SMILES: CC(Oc1cccc(n1)Br)(C)C
• InChI: InChI=1S/C9H12BrNO/c1-9(2,3)12-8-6-4-5-7(10)11-8/h4-6H,1-3H3
• InChIKey: ZQRVWDAISRXUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(tert-butoxy)pyridine
• IUPAC Traditional name: 2-bromo-6-(tert-butoxy)pyridine
• Synonyms: 2-BROMO-6-TERT-BUTYLOXY-PYRIDINE

Database IDs

• CAS Number: 949160-14-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2205937
• LogD (pH = 7.4): 3.220594
• Log P: 3.220594
• Molar Refractivity: 52.9484 cm^3
• Polarizability: 20.327824 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%