4-chloro-2-(2,2-dimethylpropoxy)pyridine

• ChemBase ID: 796583
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: n1c(cc(cc1)Cl)OCC(C)(C)C
• Canonical SMILES: CC(COc1nccc(c1)Cl)(C)C
• InChI: InChI=1S/C10H14ClNO/c1-10(2,3)7-13-9-6-8(11)4-5-12-9/h4-6H,7H2,1-3H3
• InChIKey: YMSIWHCWQNAWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2,2-dimethylpropoxy)pyridine
• IUPAC Traditional name: 4-chloro-2-(2,2-dimethylpropoxy)pyridine
• Synonyms: 4-Chloro-2-(neopentyloxy)pyridine

Database IDs

• CAS Number: 1346706-98-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4186144
• LogD (pH = 7.4): 3.4187071
• Log P: 3.4187083
• Molar Refractivity: 53.6249 cm^3
• Polarizability: 21.191732 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%