1-(3,4-dimethylphenyl)piperazine

• ChemBase ID: 244142
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2cc(c(cc2)C)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1C)N1CCNCC1
• InChI: InChI=1S/C12H18N2/c1-10-3-4-12(9-11(10)2)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3
• InChIKey: SFLNVAVCCYTHCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)piperazine
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)piperazine
• Synonyms: 1-(3,4-dimethylphenyl)piperazine; 1-(3,4-Dimethylphenyl)piperazine; 1-(3,4-二甲基苯基)哌嗪

Database IDs

• CAS Number: 1014-05-7
• EC Number: 213-798-2
• MDL Number: MFCD00023129
• Beilstein Number: 610230
• PubChem SID: 164300052
• PubChem CID: 2723782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4413267
• LogD (pH = 7.4): 1.0652689
• Log P: 2.572204
• Molar Refractivity: 61.3244 cm^3
• Polarizability: 23.189901 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-65°C; 64 - 65°C
• Boiling Point: 175°C/10mm
• Hydrophobicity(logP): 2.029

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 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: 95%; 97%