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

• ChemBase ID: 801204
• Molecular Formular: C6H4Cl2FN
• Molecular Mass: 180.0070632
• Monoisotopic Mass: 178.97048271
• SMILES: n1c(cc(c(c1)F)CCl)Cl
• Canonical SMILES: ClCc1cc(Cl)ncc1F
• InChI: InChI=1S/C6H4Cl2FN/c7-2-4-1-6(8)10-3-5(4)9/h1,3H,2H2
• InChIKey: QFQIXNOJGQCCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1227585-30-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.309739
• LogD (pH = 7.4): 2.3097394
• Log P: 2.3097394
• Molar Refractivity: 39.8505 cm^3
• Polarizability: 14.863958 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%