4-(chloromethyl)pyridine

• ChemBase ID: 812584
• Molecular Formular: C6H6ClN
• Molecular Mass: 127.57154
• Monoisotopic Mass: 127.01887688
• SMILES: n1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccncc1
• InChI: InChI=1S/C6H6ClN/c7-5-6-1-3-8-4-2-6/h1-4H,5H2
• InChIKey: WZIYCIBURCPKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)pyridine
• IUPAC Traditional name: 4-(chloromethyl)pyridine
• Synonyms: 4-(CHLOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 10445-91-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2329248
• LogD (pH = 7.4): 1.3411909
• Log P: 1.3428155
• Molar Refractivity: 33.768 cm^3
• Polarizability: 13.085412 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%