hydrogen 2-(chloromethyl)pyridine chloride

• ChemBase ID: 293645
• Molecular Formular: C6H6Cl2N-
• Molecular Mass: 163.02454
• Monoisotopic Mass: 161.98772956
• SMILES: c1cccnc1CCl.[Cl-]
• Canonical SMILES: ClCc1ccccn1.[Cl-]
• InChI: InChI=1S/C6H6ClN.ClH/c7-5-6-3-1-2-4-8-6;/h1-4H,5H2;1H/p-1
• InChIKey: JPMRGPPMXHGKRO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 2-(chloromethyl)pyridine chloride
• IUPAC Traditional name: hydrogen 2-(chloromethyl)pyridine chloride
• Synonyms: 2-(Chloromethyl)pyridine hydrochloride

Database IDs

• CAS Number: 6959-47-3
• MDL Number: MFCD00012811
• PubChem SID: 180679176
• PubChem CID: 67269716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4065783
• LogD (pH = 7.4): 1.4240595
• Log P: 1.4242873
• Molar Refractivity: 33.2458 cm^3
• Polarizability: 13.086979 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%