1-(3-methylphenyl)piperazine

• ChemBase ID: 34683
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(c2cc(ccc2)C)CCNCC1
• Canonical SMILES: Cc1cccc(c1)N1CCNCC1
• InChI: InChI=1S/C11H16N2/c1-10-3-2-4-11(9-10)13-7-5-12-6-8-13/h2-4,9,12H,5-8H2,1H3
• InChIKey: JIWHIRLNKIUYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)piperazine
• IUPAC Traditional name: 1-(3-methylphenyl)piperazine
• Synonyms: 1-(m-Tolyl)piperazine; 1-(3-Methylphenyl)piperazine; 1-(3-Methylphenyl)piperazine

Database IDs

• CAS Number: 41186-03-2
• EC Number: 255-251-0
• MDL Number: MFCD00040734
• Beilstein Number: 140376
• PubChem SID: 160997990
• PubChem CID: 83111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9499477
• LogD (pH = 7.4): 0.5629269
• Log P: 2.0587828
• Molar Refractivity: 56.2832 cm^3
• Polarizability: 21.424723 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 173°C
• Hydrophobicity(logP): 1.58

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥97.5% (HPLC); 95%; 97.5-102.5% (T)
• Empirical Formula (Hill Notation): C11H16N2