1-(2-phenylethyl)piperazine

• ChemBase ID: 34137
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C12H18N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h1-5,13H,6-11H2
• InChIKey: LKUAPSRIYZLAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)piperazine
• IUPAC Traditional name: 1-(2-phenylethyl)piperazine
• Synonyms: 1-(2-Phenylethyl)piperazine; [2-(Piperazin-1-yl)ethyl]benzene; 1-(2-Phenylethyl)piperazine 98%; N-(2-Phenylethyl)piperazine; 1-Phenethylpiperazine; 1-(2-Phenylethyl)piperazine; 1-苯乙基哌嗪; 1-苯乙基哌嗪; 1-(2-苯基乙基)哌嗪

Database IDs

• CAS Number: 5321-49-3
• EC Number: 226-186-5
• MDL Number: MFCD00040740
• Beilstein Number: 145893
• PubChem SID: 24874740; 160997444
• PubChem CID: 79214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6653519
• LogD (pH = 7.4): -0.3086033
• Log P: 1.6673754
• Molar Refractivity: 60.1111 cm^3
• Polarizability: 23.675224 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 276 °C(lit.); 276°C; 94-96°C/0.1mm
• Flash Point: >110°C(230°F)
• Density: >1.006 g/mL at 20 °C(lit.); 1.01
• Refractive Index: 1.5430; n20/D 1.5430(lit.)
• Hydrophobicity(logP): 1.689

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Toxic/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 2922; UN2735
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 2922 8/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C12H18N2

DETAILS

Sigma Aldrich - 571458

Packaging
1 g in glass bottle
Warning
Air-sensitive - absorbs CO2