1-(4-methylphenyl)piperazine

• ChemBase ID: 139460
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: Cc1ccc(cc1)N1CCNCC1
• Canonical SMILES: Cc1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C11H16N2/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3
• InChIKey: ONEYFZXGNFNRJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)piperazine
• IUPAC Traditional name: 1-(4-methylphenyl)piperazine
• Synonyms: 1-(4-Methylphenyl)piperazine; 1-(p-Tolyl)piperazine; 1-(4-Methylphenyl)piperazine; 1-(对甲苯基)哌嗪; 1-(4-甲基苯基)哌嗪

Database IDs

• CAS Number: 39593-08-3
• EC Number: 254-534-6
• MDL Number: MFCD00040737
• Beilstein Number: 139489
• PubChem SID: 162233708; 24886312
• PubChem CID: 83113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9535505
• LogD (pH = 7.4): 0.5546281
• Log P: 2.0587828
• Molar Refractivity: 56.2832 cm^3
• Polarizability: 21.42385 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-32 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; 95+%
• Empirical Formula (Hill Notation): C11H16N2

DETAILS

Sigma Aldrich - 71868

Packaging
5 g in glass bottle