3-(4-chlorophenyl)pyrrolidine hydrochloride

• ChemBase ID: 273313
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: N1CC(c2ccc(cc2)Cl)CC1.Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNCC1.Cl
• InChI: InChI=1S/C10H12ClN.ClH/c11-10-3-1-8(2-4-10)9-5-6-12-7-9;/h1-4,9,12H,5-7H2;1H
• InChIKey: MEAVTYCYERGNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094758
• PubChem SID: 164329223
• PubChem CID: 45073974

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
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%