1-[(3,4-dichlorophenyl)methyl]piperazine

• ChemBase ID: 26216
• Molecular Formular: C11H14Cl2N2
• Molecular Mass: 245.14826
• Monoisotopic Mass: 244.05340382
• SMILES: N1(Cc2cc(c(cc2)Cl)Cl)CCNCC1
• Canonical SMILES: Clc1ccc(cc1Cl)CN1CCNCC1
• InChI: InChI=1S/C11H14Cl2N2/c12-10-2-1-9(7-11(10)13)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8H2
• InChIKey: PNDSYXGJCWKNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]piperazine
• Synonyms: 1-(3,4-Dichlorobenzyl)piperazine; 1-(3,4-Dichlorobenzyl)piperazine; 1-(3,4-二氯苄基)哌嗪

Database IDs

• CAS Number: 55513-17-2
• MDL Number: MFCD03407488
• PubChem SID: 24883327; 160989523
• PubChem CID: 2758074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5305314
• LogD (pH = 7.4): 0.78231496
• Log P: 2.5868037
• Molar Refractivity: 64.9657 cm^3
• Polarizability: 25.61828 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-128 °C/0.02 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.225 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5710(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-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 - 644269

Packaging
1, 5 g in glass bottle