1-[bis(4-fluorophenyl)methyl]piperazine

• ChemBase ID: 34715
• Molecular Formular: C17H18F2N2
• Molecular Mass: 288.3350264
• Monoisotopic Mass: 288.14380503
• SMILES: N1(C(c2ccc(cc2)F)c2ccc(cc2)F)CCNCC1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCNCC1
• InChI: InChI=1S/C17H18F2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2
• InChIKey: TTXIFFYPVGWLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(4-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[bis(4-fluorophenyl)methyl]piperazine
• Synonyms: 1-[Bis(4-fluorophenyl)methyl]piperazine; 1-(4,4′-Difluorobenzhydryl)piperazine; 1-Bis(4-fluorophenyl)methyl piperazine; 1-(bis(4-fluorophenyl)methyl)piperazine; 1-(4,4'-Difluorobenzhydryl)piperazine; 1-[Bis(4-fluorophenyl)methyl]piperazine 97%; 1-(4,4′-二氟二苯甲基)哌嗪; 1-双(4-氟苯基)甲基哌嗪

Database IDs

• CAS Number: 27469-60-9
• EC Number: 248-476-0
• MDL Number: MFCD00038660
• Beilstein Number: 620754
• PubChem SID: 24890077; 24879266; 160998022
• PubChem CID: 152932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32765964
• LogD (pH = 7.4): 1.6431205
• Log P: 3.4483583
• Molar Refractivity: 80.0717 cm^3
• Polarizability: 30.747025 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C; 88-92 °C(lit.); 88-94°C; 90 - 92°C
• Boiling Point: 130°C
• Hydrophobicity(logP): 3.509

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC); 95%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C17H18F2N2

DETAILS

Sigma Aldrich - 552402

Packaging
1, 5 g in glass bottle