1-[(4-methylphenyl)methyl]piperazine

• ChemBase ID: 25233
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(Cc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C12H18N2/c1-11-2-4-12(5-3-11)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3
• InChIKey: RNAXUUAJNMDESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]piperazine
• Synonyms: 1-(4-Methylbenzyl)piperazine; 1-(4-Methyl-benzyl)-piperazine; 1-(4-Methylbenzyl)piperazine; 1-(4-甲基苄基)哌嗪

Database IDs

• CAS Number: 23173-57-1
• MDL Number: MFCD01075235
• PubChem SID: 160988540; 24883438
• PubChem CID: 764723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3725039
• LogD (pH = 7.4): -0.020557147
• Log P: 1.8921356
• Molar Refractivity: 60.3973 cm^3
• Polarizability: 23.671999 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-41 °C(lit.); 37-41°C
• Flash Point: 204.8 °F; 96 °C; 96°C(205°F)
• Partition Coefficient: 1.51

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39-60; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H318-H315-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 646172

Packaging
1, 5 g in glass bottle