1-(2-methylphenyl)piperazine

• ChemBase ID: 287284
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: Cc1ccccc1N1CCNCC1
• Canonical SMILES: Cc1ccccc1N1CCNCC1
• InChI: InChI=1S/C11H16N2/c1-10-4-2-3-5-11(10)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3
• InChIKey: WICKLEOONJPMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-(2-methylphenyl)piperazine
• Synonyms: 2-Methylphenylpiperazine; 1-(o-Tolyl)piperazine; 1-(o-Tolyl)piperazine; 1-(邻-甲苯基)哌嗪

Database IDs

• CAS Number: 39512-51-1
• EC Number: 254-481-9
• MDL Number: MFCD00040729
• PubChem SID: 180672815
• PubChem CID: 91965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9524587
• LogD (pH = 7.4): 0.55715334
• Log P: 2.0587828
• Molar Refractivity: 56.2832 cm^3
• Polarizability: 21.4248 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3263
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%