2-(3-chlorophenyl)piperazine

• ChemBase ID: 66290
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: N1C(CNCC1)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)C1CNCCN1
• InChI: InChI=1S/C10H13ClN2/c11-9-3-1-2-8(6-9)10-7-12-4-5-13-10/h1-3,6,10,12-13H,4-5,7H2
• InChIKey: XRVXSYWJPAAOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)piperazine
• IUPAC Traditional name: 2-(3-chlorophenyl)piperazine
• Synonyms: 2-(3-Chlorophenyl)piperazine

Database IDs

• CAS Number: 52385-79-2
• MDL Number: MFCD00799218
• PubChem SID: 162032028
• PubChem CID: 5225638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.41479
• LogD (pH = 7.4): 0.10281572
• Log P: 1.6594781
• Molar Refractivity: 54.5364 cm^3
• Polarizability: 21.875696 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+%; 98%