2,6-dichloro-5-fluoropyridine-3-carbonyl chloride

• ChemBase ID: 96356
• Molecular Formular: C6HCl3FNO
• Molecular Mass: 228.4356432
• Monoisotopic Mass: 226.91077492
• SMILES: n1c(c(cc(c1Cl)F)C(=O)Cl)Cl
• Canonical SMILES: ClC(=O)c1cc(F)c(nc1Cl)Cl
• InChI: InChI=1S/C6HCl3FNO/c7-4-2(6(9)12)1-3(10)5(8)11-4/h1H
• InChIKey: AATVXELAYCLVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-5-fluoropyridine-3-carbonyl chloride
• IUPAC Traditional name: 2,6-dichloro-5-fluoropyridine-3-carbonyl chloride
• Synonyms: 2,6-Dichloro-5-fluoronicotinoyl chloride

Database IDs

• CAS Number: 96568-02-4
• MDL Number: MFCD01863240
• PubChem SID: 162083005
• PubChem CID: 2733666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7376316
• LogD (pH = 7.4): 2.7376316
• Log P: 2.7376316
• Molar Refractivity: 46.9644 cm^3
• Polarizability: 17.17477 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 238-239°C
• Density: 1.64
• Refractive Index: 1.572

Safety Information

• Storage Warning: Corrosive