3-(chloromethyl)pyridine

• ChemBase ID: 87542
• Molecular Formular: C6H6ClN
• Molecular Mass: 127.57154
• Monoisotopic Mass: 127.01887688
• SMILES: n1cc(ccc1)CCl
• Canonical SMILES: ClCc1cccnc1
• InChI: InChI=1S/C6H6ClN/c7-4-6-2-1-3-8-5-6/h1-3,5H,4H2
• InChIKey: CNQCWYFDIQSALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)pyridine
• IUPAC Traditional name: 3-(chloromethyl)pyridine
• Synonyms: 3-(Chloromethyl)pyridine

Database IDs

• CAS Number: 3099-31-8
• MDL Number: MFCD00044583
• PubChem SID: 162074582
• PubChem CID: 18358

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2702651
• LogD (pH = 7.4): 1.3418015
• Log P: 1.3428155
• Molar Refractivity: 33.768 cm^3
• Polarizability: 13.08568 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%