1-(4-chlorophenyl)piperazine

• ChemBase ID: 34721
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: N1(c2ccc(cc2)Cl)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C10H13ClN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
• InChIKey: UNEIHNMKASENIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)piperazine
• IUPAC Traditional name: para-chlorophenylpiperazine
• Synonyms: 1-(4-Chlorophenyl)piperazine; 4-(Piperazin-1-yl)chlorobenzene; 1-(4-Chlorophenyl)piperazine 98%; Para-Chlorophenylpiperazine; 1-(4-Chlorophenyl)piperazine; 1-(4-氯苯基)哌嗪

Database IDs

• CAS Number: 38212-33-8
• MDL Number: MFCD00044823
• Beilstein Number: 150981
• PubChem SID: 160998028; 24886477
• PubChem CID: 97478
• Chemspider ID: 87985
• Wikipedia Title: Para-Chlorophenylpiperazine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8536226
• LogD (pH = 7.4): 0.6664841
• Log P: 2.149406
• Molar Refractivity: 56.0468 cm^3
• Polarizability: 21.479546 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77°C; 76-79 °C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled
• Gene Information: rat ... Htr3a(79246)

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C10H13ClN2

DETAILS

Sigma Aldrich - 73659

Packaging
1, 5 g in glass bottle