1-[(3-chlorophenyl)methyl]piperazine

• ChemBase ID: 25239
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: N1(Cc2cc(Cl)ccc2)CCNCC1
• Canonical SMILES: Clc1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C11H15ClN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2
• InChIKey: JTEQMTYOCBFLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]piperazine
• Synonyms: 1-(3-Chlorobenzyl)piperazine; 1-(3-Chlorobenzyl)piperazine; 1-(3-氯苄基)哌嗪

Database IDs

• CAS Number: 23145-91-7
• MDL Number: MFCD02048053
• PubChem SID: 24883903; 160988546; 24883741
• PubChem CID: 764727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1476961
• LogD (pH = 7.4): 0.16990475
• Log P: 1.9827589
• Molar Refractivity: 60.1609 cm^3
• Polarizability: 23.719757 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 176°C
• Boiling Point: 120-123 °C/1.5 mmHg; 120-123 °C/1.5 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.129 g/mL at 25 °C
• Refractive Index: n20/D 1.5582
• Hydrophobicity(logP): 2.588

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• 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%
• Empirical Formula (Hill Notation): C11H15ClN2

DETAILS

Sigma Aldrich - 652814

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 650269

Packaging
1, 10 g in glass bottle