2-(4-chlorophenyl)pyrrolidine hydrochloride

• ChemBase ID: 265387
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: N1C(c2ccc(cc2)Cl)CCC1.Cl
• Canonical SMILES: Clc1ccc(cc1)C1CCCN1.Cl
• InChI: InChI=1S/C10H12ClN.ClH/c11-9-5-3-8(4-6-9)10-2-1-7-12-10;/h3-6,10,12H,1-2,7H2;1H
• InChIKey: BVEQCCJUWYROBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(4-chlorophenyl)pyrrolidine hydrochloride
• Synonyms: 2-(4-chlorophenyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD08751361
• PubChem SID: 164321297
• PubChem CID: 47002391

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6337762
• LogD (pH = 7.4): -0.27957392
• Log P: 2.601204
• Molar Refractivity: 51.322 cm^3
• Polarizability: 20.349665 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%