1-[(4-chlorophenyl)methyl]piperazine

• ChemBase ID: 118094
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: N1(Cc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C11H15ClN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2
• InChIKey: GSJXJZOWHSTWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]piperazine
• Synonyms: 1-(4-Chlorobenzyl)piperazine; 1-(4-Chloro-benzyl)-piperazine; 1-(4-Chlorobenzyl)piperazine; 1-(4-氯苄基)哌嗪

Database IDs

• CAS Number: 23145-88-2
• MDL Number: MFCD00040791
• PubChem SID: 162091088; 24883904; 24883738
• PubChem CID: 134826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1462907
• LogD (pH = 7.4): 0.17081149
• Log P: 1.9827589
• Molar Refractivity: 60.1609 cm^3
• Polarizability: 23.71914 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-106 °C/0.1 mmHg; 104-106 °C/0.1 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.1396 g/mL at 25 °C; 1.140 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5578; n20/D 1.5580(lit.)
• Partition Coefficient: 1.804

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: 95+%; 98%
• Grade: puriss.
• Empirical Formula (Hill Notation): C11H15ClN2

DETAILS

Sigma Aldrich - 652822

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 650218

Packaging
1, 5 g in glass bottle