2-(3-chlorophenyl)pyrrolidine

• ChemBase ID: 260044
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: c1(C2NCCC2)cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1CCCN1
• InChI: InChI=1S/C10H12ClN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2
• InChIKey: SRTPGDGQKPCDMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)pyrrolidine
• IUPAC Traditional name: 2-(3-chlorophenyl)pyrrolidine
• Synonyms: 2-(3-chlorophenyl)pyrrolidine

Database IDs

• CAS Number: 298690-74-1
• MDL Number: MFCD02663429
• PubChem SID: 164315954
• PubChem CID: 4579806

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6331321
• LogD (pH = 7.4): -0.2575288
• Log P: 2.601204
• Molar Refractivity: 51.322 cm^3
• Polarizability: 20.350327 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%; 98%