2-(4-chlorophenyl)pyrrolidine

• ChemBase ID: 18863
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: N1C(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN1
• InChI: InChI=1S/C10H12ClN/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h3-6,10,12H,1-2,7H2
• InChIKey: CIHHGGKKRPPWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)pyrrolidine
• IUPAC Traditional name: 2-(4-chlorophenyl)pyrrolidine
• Synonyms: 2-(4-Chloro-phenyl)-pyrrolidine; 4-(Pyrrolidin-2-yl)chlorobenzene; 2-(4-Chlorophenyl)pyrrolidine

Database IDs

• CAS Number: 38944-14-8
• MDL Number: MFCD01631838
• PubChem SID: 160982170
• PubChem CID: 592391

CALCULATED PROPERTIES

• 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
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.647

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%