3-[3-(chloromethyl)phenyl]pyrrolidine

• ChemBase ID: 799018
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: N1CC(CC1)c1cc(ccc1)CCl
• Canonical SMILES: ClCc1cccc(c1)C1CNCC1
• InChI: InChI=1S/C11H14ClN/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-3,6,11,13H,4-5,7-8H2
• InChIKey: HMMYLHAWWISUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(chloromethyl)phenyl]pyrrolidine
• IUPAC Traditional name: 3-[3-(chloromethyl)phenyl]pyrrolidine
• Synonyms: 3-(3-(chloromethyl)phenyl)pyrrolidine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9405196
• LogD (pH = 7.4): -0.7756994
• Log P: 2.2989378
• Molar Refractivity: 56.6679 cm^3
• Polarizability: 22.068018 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%