1-[bis(4-chlorophenyl)methyl]piperazine

• ChemBase ID: 91268
• Molecular Formular: C17H18Cl2N2
• Molecular Mass: 321.24422
• Monoisotopic Mass: 320.08470395
• SMILES: N1(CCNCC1)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1ccc(cc1)Cl)N1CCNCC1
• InChI: InChI=1S/C17H18Cl2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2
• InChIKey: PTLFMGDNZYQISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(4-chlorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[bis(4-chlorophenyl)methyl]piperazine
• Synonyms: 1-[Bis(4-chlorophenyl)methyl]piperazine; 1-(4,4'-Dichlorobenzhydryl)piperazine 98%; 1-[bis(4-chlorophenyl)methyl]piperazine

Database IDs

• CAS Number: 27469-61-0
• MDL Number: MFCD00191212
• PubChem SID: 162077972
• PubChem CID: 285510

CALCULATED PROPERTIES

• Polarizability: 35.167877 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Donor: 1
• LogD (pH = 5.5): 1.2538302
• LogD (pH = 7.4): 2.568012
• Log P: 4.3710437
• Molar Refractivity: 89.2485 cm^3
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 107-109°C; 108 - 109°C
• Hydrophobicity(logP): 4.649

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%