2-(2,5-dichlorophenyl)piperazine

• ChemBase ID: 66295
• Molecular Formular: C10H12Cl2N2
• Molecular Mass: 231.12168
• Monoisotopic Mass: 230.03775375
• SMILES: N1C(CNCC1)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1C1CNCCN1)Cl
• InChI: InChI=1S/C10H12Cl2N2/c11-7-1-2-9(12)8(5-7)10-6-13-3-4-14-10/h1-2,5,10,13-14H,3-4,6H2
• InChIKey: PAZPHGORPPQSTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dichlorophenyl)piperazine
• IUPAC Traditional name: 2-(2,5-dichlorophenyl)piperazine
• Synonyms: 2-(2,5-Dichlorophenyl)piperazine

Database IDs

• CAS Number: 914348-91-7
• MDL Number: MFCD05864689
• PubChem SID: 162032033
• PubChem CID: 45036833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6593815
• LogD (pH = 7.4): 0.9571851
• Log P: 2.2635226
• Molar Refractivity: 59.3412 cm^3
• Polarizability: 23.751217 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%