1-benzyl-3-(chloromethyl)pyrrolidine

• ChemBase ID: 309356
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: N1(CC(CC1)CCl)Cc1ccccc1
• Canonical SMILES: ClCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H16ClN/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: QWGYCLIMHHUXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(chloromethyl)pyrrolidine
• IUPAC Traditional name: 1-benzyl-3-(chloromethyl)pyrrolidine
• Synonyms: 1-benzyl-3-(chloromethyl)pyrrolidine

Database IDs

• CAS Number: 51535-01-4
• MDL Number: MFCD09258625

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.5926766
• LogD (pH = 7.4): 0.9633506
• Log P: 2.644883
• Molar Refractivity: 61.4942 cm^3
• Polarizability: 23.992529 Å^3
• Polar Surface Area: 3.24 Å^2