3-(chloromethyl)-5-fluoropyridine hydrochloride

• ChemBase ID: 97835
• Molecular Formular: C6H6Cl2FN
• Molecular Mass: 182.0229432
• Monoisotopic Mass: 180.98613278
• SMILES: n1cc(cc(c1)F)CCl.Cl
• Canonical SMILES: Fc1cc(CCl)cnc1.Cl
• InChI: InChI=1S/C6H5ClFN.ClH/c7-2-5-1-6(8)4-9-3-5;/h1,3-4H,2H2;1H
• InChIKey: PFOZTYJEKXOWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-fluoropyridine hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-5-fluoropyridine hydrochloride
• Synonyms: 3-(Chloromethyl)-5-fluoropyridine hydrochloride

Database IDs

• PubChem SID: 162104988
• PubChem CID: 56776453

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4852136
• LogD (pH = 7.4): 1.4855136
• Log P: 1.4855174
• Molar Refractivity: 33.9844 cm^3
• Polarizability: 12.8375635 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory