1-[(2,4-dichlorophenyl)methyl]piperazine

• ChemBase ID: 26217
• Molecular Formular: C11H14Cl2N2
• Molecular Mass: 245.14826
• Monoisotopic Mass: 244.05340382
• SMILES: c1(c(cc(cc1)Cl)Cl)CN1CCNCC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1CCNCC1
• InChI: InChI=1S/C11H14Cl2N2/c12-10-2-1-9(11(13)7-10)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8H2
• InChIKey: VYKXBWXIOSLDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dichlorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2,4-dichlorophenyl)methyl]piperazine
• Synonyms: 1-(2,4-Dichlorobenzyl)piperazine; 1-(2,4-Dichlorobenzyl)piperazine; 1-(2,4-二氯苄基)哌嗪

Database IDs

• CAS Number: 51619-56-8
• MDL Number: MFCD03407487
• PubChem SID: 24884319; 160989524
• PubChem CID: 411179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5303879
• LogD (pH = 7.4): 0.78240573
• Log P: 2.5868037
• Molar Refractivity: 64.9657 cm^3
• Polarizability: 25.593874 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.255 g/mL at 25 °C
• Refractive Index: n20/D 1.571

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14Cl2N2

DETAILS

Sigma Aldrich - 657840

Packaging
1, 5 g in glass bottle