1-(3,4-dichlorophenyl)piperazine hydrochloride

• ChemBase ID: 287121
• Molecular Formular: C10H13Cl3N2
• Molecular Mass: 267.58262
• Monoisotopic Mass: 266.01443147
• SMILES: Clc1ccc(N2CCNCC2)cc1Cl.Cl
• Canonical SMILES: Clc1ccc(cc1Cl)N1CCNCC1.Cl
• InChI: InChI=1S/C10H12Cl2N2.ClH/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14;/h1-2,7,13H,3-6H2;1H
• InChIKey: ITTMUMIEDXNQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)piperazine hydrochloride
• Synonyms: 1-(3,4-Dichlorophenyl)piperazine hydrochloride; 1-(3,4-Dichlorophenyl)piperazine monohydrochloride; 1-(3,4-二氯苯基)哌嗪 单盐酸盐

Database IDs

• CAS Number: 76835-17-1
• MDL Number: MFCD00190237
• PubChem SID: 180672652
• PubChem CID: 15574733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24456695
• LogD (pH = 7.4): 1.2817016
• Log P: 2.7534506
• Molar Refractivity: 60.8516 cm^3
• Polarizability: 23.396505 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-220°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98+%