1-[(2-methylphenyl)methyl]piperazine

• ChemBase ID: 25232
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(Cc2c(C)cccc2)CCNCC1
• Canonical SMILES: Cc1ccccc1CN1CCNCC1
• InChI: InChI=1S/C12H18N2/c1-11-4-2-3-5-12(11)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3
• InChIKey: GRVNOUKHAZXMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]piperazine
• Synonyms: 1-(2-Methylbenzyl)piperazine; 1-(2-Methylbenzyl)piperazine; 1-(2-甲基苄基)哌嗪

Database IDs

• CAS Number: 5321-47-1
• EC Number: 226-183-9
• MDL Number: MFCD02256026
• PubChem SID: 24883323; 160988539
• PubChem CID: 79212

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4550198
• LogD (pH = 7.4): -0.097832456
• Log P: 1.8921356
• Molar Refractivity: 60.3973 cm^3
• Polarizability: 23.672272 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77-80 °C/0.1 mmHg(lit.)
• Density: 0.998 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5430(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 644226

Packaging
1, 10 g in glass bottle