2-(chloromethyl)-6-(propan-2-yloxy)pyridine

• ChemBase ID: 240352
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: n1c(OC(C)C)cccc1CCl
• Canonical SMILES: ClCc1cccc(n1)OC(C)C
• InChI: InChI=1S/C9H12ClNO/c1-7(2)12-9-5-3-4-8(6-10)11-9/h3-5,7H,6H2,1-2H3
• InChIKey: PNKHQMLSJYYKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-(propan-2-yloxy)pyridine
• IUPAC Traditional name: 2-(chloromethyl)-6-isopropoxypyridine
• Synonyms: 2-(chloromethyl)-6-(propan-2-yloxy)pyridine

Database IDs

• MDL Number: MFCD16697949
• PubChem SID: 164296262
• PubChem CID: 62240892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6343477
• LogD (pH = 7.4): 2.6344552
• Log P: 2.6344566
• Molar Refractivity: 49.1899 cm^3
• Polarizability: 19.297874 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.865

Product Information

• Purity: 95%