3-[2-(chloromethyl)phenyl]pyrrolidine

• ChemBase ID: 799017
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: N1CC(CC1)c1c(cccc1)CCl
• Canonical SMILES: ClCc1ccccc1C1CNCC1
• InChI: InChI=1S/C11H14ClN/c12-7-9-3-1-2-4-11(9)10-5-6-13-8-10/h1-4,10,13H,5-8H2
• InChIKey: DQWRYJWQSLZVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(chloromethyl)phenyl]pyrrolidine
• IUPAC Traditional name: 3-[2-(chloromethyl)phenyl]pyrrolidine
• Synonyms: 3-(2-(chloromethyl)phenyl)pyrrolidine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.94038934
• LogD (pH = 7.4): -0.7686808
• Log P: 2.2989378
• Molar Refractivity: 56.6679 cm^3
• Polarizability: 22.068249 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%