4-chloro-2-(chloromethyl)-5-fluoropyridine

• ChemBase ID: 801798
• Molecular Formular: C6H4Cl2FN
• Molecular Mass: 180.0070632
• Monoisotopic Mass: 178.97048271
• SMILES: n1c(cc(c(c1)F)Cl)CCl
• Canonical SMILES: ClCc1ncc(c(c1)Cl)F
• InChI: InChI=1S/C6H4Cl2FN/c7-2-4-1-5(8)6(9)3-10-4/h1,3H,2H2
• InChIKey: VAXPMORCWRHRNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(chloromethyl)-5-fluoropyridine
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)-5-fluoropyridine
• Synonyms: 2-(CHLOROMETHYL)-4-CHLORO-5-FLUOROPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1710203
• LogD (pH = 7.4): 2.1710339
• Log P: 2.171034
• Molar Refractivity: 38.267 cm^3
• Polarizability: 14.839103 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%