2-(chloromethyl)-5-(propan-2-yloxy)pyridine

• ChemBase ID: 276331
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: n1c(ccc(OC(C)C)c1)CCl
• Canonical SMILES: ClCc1ccc(cn1)OC(C)C
• InChI: InChI=1S/C9H12ClNO/c1-7(2)12-9-4-3-8(5-10)11-6-9/h3-4,6-7H,5H2,1-2H3
• InChIKey: LLYFQFDGGXXMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(propan-2-yloxy)pyridine
• IUPAC Traditional name: 2-(chloromethyl)-5-isopropoxypyridine
• Synonyms: 2-(chloromethyl)-5-(propan-2-yloxy)pyridine

Database IDs

• MDL Number: MFCD19382144
• PubChem SID: 164332241
• PubChem CID: 54594137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0318627
• LogD (pH = 7.4): 2.0398955
• Log P: 2.039999
• Molar Refractivity: 48.8764 cm^3
• Polarizability: 19.29499 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%