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

• ChemBase ID: 245757
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: n1c(OC(C)(C)C)cccc1CCl
• Canonical SMILES: ClCc1cccc(n1)OC(C)(C)C
• InChI: InChI=1S/C10H14ClNO/c1-10(2,3)13-9-6-4-5-8(7-11)12-9/h4-6H,7H2,1-3H3
• InChIKey: RZTDOXMYXZBOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)-6-(chloromethyl)pyridine
• IUPAC Traditional name: 2-(tert-butoxy)-6-(chloromethyl)pyridine
• Synonyms: 2-(tert-butoxy)-6-(chloromethyl)pyridine

Database IDs

• MDL Number: MFCD16697953
• PubChem SID: 164301667
• PubChem CID: 62239361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9149325
• LogD (pH = 7.4): 2.915032
• Log P: 2.9150333
• Molar Refractivity: 53.8281 cm^3
• Polarizability: 21.134815 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.264

Product Information

• Purity: 95%