1-(3-chlorophenyl)piperazine dihydrochloride

• ChemBase ID: 68814
• Molecular Formular: C10H15Cl3N2
• Molecular Mass: 269.5985
• Monoisotopic Mass: 268.03008153
• SMILES: N1(CCNCC1)c1cc(ccc1)Cl.Cl.Cl
• Canonical SMILES: Clc1cccc(c1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H13ClN2.2ClH/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13;;/h1-3,8,12H,4-7H2;2*1H
• InChIKey: OSZCTRWSGNWWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)piperazine dihydrochloride
• IUPAC Traditional name: m-chlorophenylpiperazine dihydrochloride
• Synonyms: 1-(3-Chlorophenyl)piperazine dihydrochloride; 1-(3-Chlorophenyl)piperazine dihydrochloride; 1-(3-Chlorophenyl)piperazinedihydrochloride; 1-(3-氯苯基)哌嗪 二盐酸盐

Database IDs

• CAS Number: 51639-49-7
• EC Number: 265-718-0
• MDL Number: MFCD00012764
• PubChem SID: 162034544
• PubChem CID: 11957487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8511092
• LogD (pH = 7.4): 0.6721104
• Log P: 2.149406
• Molar Refractivity: 56.0468 cm^3
• Polarizability: 21.49175 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 98%