3,5-dichloro-4-methylpyridine

• ChemBase ID: 294363
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 162.0166
• Monoisotopic Mass: 160.97990453
• SMILES: Cc1c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1C)Cl
• InChI: InChI=1S/C6H5Cl2N/c1-4-5(7)2-9-3-6(4)8/h2-3H,1H3
• InChIKey: YBHYECGRNFZJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methylpyridine
• IUPAC Traditional name: 3,5-dichloro-4-methylpyridine
• Synonyms: 3,5-Dichloro-4-Picoline

Database IDs

• CAS Number: 100868-46-0
• MDL Number: MFCD09839290
• PubChem SID: 180679894
• PubChem CID: 10953827

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4766161
• LogD (pH = 7.4): 2.4770782
• Log P: 2.4770842
• Molar Refractivity: 38.5519 cm^3
• Polarizability: 15.011355 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%