3-chloro-5-(chloromethyl)pyridine hydrochloride

• ChemBase ID: 88546
• Molecular Formular: C6H6Cl3N
• Molecular Mass: 198.47754
• Monoisotopic Mass: 196.95658224
• SMILES: n1cc(cc(c1)CCl)Cl.Cl
• Canonical SMILES: ClCc1cncc(c1)Cl.Cl
• InChI: InChI=1S/C6H5Cl2N.ClH/c7-2-5-1-6(8)4-9-3-5;/h1,3-4H,2H2;1H
• InChIKey: SLFIOMUSOAXIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(chloromethyl)pyridine hydrochloride
• IUPAC Traditional name: 3-chloro-5-(chloromethyl)pyridine hydrochloride
• Synonyms: 3-Chloro-5-(chloromethyl)pyridine hydrochloride

Database IDs

• CAS Number: 847610-86-0
• PubChem SID: 162075484
• PubChem CID: 67246305

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9456234
• LogD (pH = 7.4): 1.9468446
• Log P: 1.9468602
• Molar Refractivity: 38.5728 cm^3
• Polarizability: 15.018258 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/Keep Cold/Store under Argon