2-(3,4-dichlorophenyl)piperazine

• ChemBase ID: 811880
• Molecular Formular: C10H12Cl2N2
• Molecular Mass: 231.12168
• Monoisotopic Mass: 230.03775375
• SMILES: C1(CNCCN1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)C1CNCCN1
• InChI: InChI=1S/C10H12Cl2N2/c11-8-2-1-7(5-9(8)12)10-6-13-3-4-14-10/h1-2,5,10,13-14H,3-4,6H2
• InChIKey: PUJZPGUYDJGSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)piperazine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)piperazine
• Synonyms: 2-(3,4-DICHLORO-PHENYL)-PIPERAZINE

Database IDs

• CAS Number: 185110-06-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7837493
• LogD (pH = 7.4): 0.75441784
• Log P: 2.2635226
• Molar Refractivity: 59.3412 cm^3
• Polarizability: 23.780058 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%