1-[(4-chlorophenyl)(phenyl)methyl]piperazine

• ChemBase ID: 89082
• Molecular Formular: C17H19ClN2
• Molecular Mass: 286.79916
• Monoisotopic Mass: 286.1236763
• SMILES: N1(CCNCC1)C(c1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
• InChIKey: UZKBSZSTDQSMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-chlorophenyl)(phenyl)methyl]piperazine
• Synonyms: 1-(4-Chlorobenzhydryl)piperazine; 1-[(4-chlorophenyl)(phenyl)methyl]piperazine; (RS)-1-[(4-Chlorophenyl)phenylmethyl]piperazine; 1-(4-Chlorobenzhydryl)piperazine; 1-((4-chlorophenyl)(phenyl)methyl)piperazine; 1-(4-氯二苯甲基)哌嗪

Database IDs

• CAS Number: 303-26-4
• EC Number: 206-137-4
• MDL Number: MFCD00005965
• PubChem SID: 24892489; 162075968
• PubChem CID: 9340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6354506
• LogD (pH = 7.4): 1.9547936
• Log P: 3.766999
• Molar Refractivity: 84.4437 cm^3
• Polarizability: 33.33446 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-70 °C(lit.); 65-70°C; 71 - 73°C
• Boiling Point: 178-180 °C/0.5 mmHg(lit.); 178-180°C/0.5mm
• Flash Point: 113 °C; 113°C(235°F); 235.4 °F
• Hydrophobicity(logP): 3.936

Safety Information

• Storage Warning: Irritant
• RTECS: TL1772000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%; 95%; tech. 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C17H19ClN2

DETAILS

Sigma Aldrich - C24507

Packaging
1 g in glass bottle