3-(2-chlorophenyl)pyrrolidine

• ChemBase ID: 306916
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: c1(c(Cl)cccc1)C1CNCC1
• Canonical SMILES: Clc1ccccc1C1CNCC1
• InChI: InChI=1S/C10H12ClN/c11-10-4-2-1-3-9(10)8-5-6-12-7-8/h1-4,8,12H,5-7H2
• InChIKey: RCQFNQQYVSNBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)pyrrolidine
• IUPAC Traditional name: 3-(2-chlorophenyl)pyrrolidine
• Synonyms: 3-(2-chlorophenyl)pyrrolidine; 3-(2-CHLORO-PHENYL)-PYRROLIDINE

Database IDs

• CAS Number: 885277-67-8
• MDL Number: MFCD06656093

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.92279536
• LogD (pH = 7.4): -0.71147275
• Log P: 2.3157406
• Molar Refractivity: 51.6058 cm^3
• Polarizability: 20.275461 Å^3
• Polar Surface Area: 12.03 Å^2

PROPERTIES

Product Information

• Purity: 98%