3,5-dichloro-2,6-difluoropyridine

• ChemBase ID: 94625
• Molecular Formular: C5HCl2F2N
• Molecular Mass: 183.9709464
• Monoisotopic Mass: 182.94541084
• SMILES: n1c(c(cc(c1F)Cl)Cl)F
• Canonical SMILES: Clc1cc(Cl)c(nc1F)F
• InChI: InChI=1S/C5HCl2F2N/c6-2-1-3(7)5(9)10-4(2)8/h1H
• InChIKey: AYTUSKIZXVPKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2,6-difluoropyridine
• IUPAC Traditional name: 3,5-dichloro-2,6-difluoropyridine
• Synonyms: 3,5-Dichloro-2,6-difluoropyridine 98%

Database IDs

• CAS Number: 698-51-1
• MDL Number: MFCD03001157
• PubChem SID: 162081279
• PubChem CID: 643277

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.036928
• LogD (pH = 7.4): 3.036928
• Log P: 3.036928
• Molar Refractivity: 35.9729 cm^3
• Polarizability: 13.033175 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-46°C
• Boiling Point: 169°C

Safety Information

• Storage Warning: Toxic/Harmful/Corrosive/Store under Argon