3-(3-chlorophenyl)pyrrolidine

• ChemBase ID: 306917
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: c1(cc(Cl)ccc1)C1CNCC1
• Canonical SMILES: Clc1cccc(c1)C1CNCC1
• InChI: InChI=1S/C10H12ClN/c11-10-3-1-2-8(6-10)9-4-5-12-7-9/h1-3,6,9,12H,4-5,7H2
• InChIKey: FQSUFJMIMCTWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914299-59-5
• MDL Number: MFCD09027611

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9233473
• LogD (pH = 7.4): -0.73925775
• Log P: 2.3157406
• Molar Refractivity: 51.6058 cm^3
• Polarizability: 20.274096 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%