2-chloro-4-(chloromethyl)pyridine hydrochloride

• ChemBase ID: 284007
• Molecular Formular: C6H6Cl3N
• Molecular Mass: 198.47754
• Monoisotopic Mass: 196.95658224
• SMILES: n1c(cc(CCl)cc1)Cl.Cl
• Canonical SMILES: ClCc1ccnc(c1)Cl.Cl
• InChI: InChI=1S/C6H5Cl2N.ClH/c7-4-5-1-2-9-6(8)3-5;/h1-3H,4H2;1H
• InChIKey: MHEIXSFAQSEARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(chloromethyl)pyridine hydrochloride
• IUPAC Traditional name: 2-chloro-4-(chloromethyl)pyridine hydrochloride
• Synonyms: 2-chloro-4-(chloromethyl)pyridine hydrochloride

Database IDs

• CAS Number: 117934-37-9
• MDL Number: MFCD10697555
• PubChem SID: 180669538
• PubChem CID: 22625094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1670225
• LogD (pH = 7.4): 2.1670372
• Log P: 2.1670372
• Molar Refractivity: 39.6341 cm^3
• Polarizability: 15.06284 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.004

Product Information

• Purity: 95%; 98%