3-(4-chlorophenyl)pyrrolidine

• ChemBase ID: 306782
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: N1CC(c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)C1CNCC1
• InChI: InChI=1S/C10H12ClN/c11-10-3-1-8(2-4-10)9-5-6-12-7-9/h1-4,9,12H,5-7H2
• InChIKey: MGGZDDQAOZEEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)pyrrolidine
• IUPAC Traditional name: 3-(4-chlorophenyl)pyrrolidine
• Synonyms: 3-(4-chlorophenyl)pyrrolidine

Database IDs

• CAS Number: 120418-62-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.92358655
• LogD (pH = 7.4): -0.75186753
• Log P: 2.3157406
• Molar Refractivity: 51.6058 cm^3
• Polarizability: 20.2717 Å^3
• Polar Surface Area: 12.03 Å^2