1-[2-(2-chlorophenoxy)ethyl]piperazine

• ChemBase ID: 16492
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: c1(c(cccc1)Cl)OCCN1CCNCC1
• Canonical SMILES: Clc1ccccc1OCCN1CCNCC1
• InChI: InChI=1S/C12H17ClN2O/c13-11-3-1-2-4-12(11)16-10-9-15-7-5-14-6-8-15/h1-4,14H,5-10H2
• InChIKey: PSGCIWOCIBUFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chlorophenoxy)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(2-chlorophenoxy)ethyl]piperazine
• Synonyms: 1-(2-(2-chlorophenoxy)ethyl)piperazine; 1-[2-(2-Chloro-phenoxy)-ethyl]-piperazine; 1-[2-(2-chlorophenoxy)ethyl]piperazine

Database IDs

• CAS Number: 20383-85-1
• MDL Number: MFCD00454320
• PubChem SID: 160979799
• PubChem CID: 1124439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2209024
• LogD (pH = 7.4): 0.093392916
• Log P: 1.9023354
• Molar Refractivity: 66.1005 cm^3
• Polarizability: 26.259567 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.398

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%