4-(4-fluorophenyl)piperazine-1,4-diium dichloride

• ChemBase ID: 302480
• Molecular Formular: C10H14Cl2FN2
• Molecular Mass: 252.1359632
• Monoisotopic Mass: 251.05180704
• SMILES: c1cc(ccc1[N+]1CC[NH2+]CC1)F.[Cl-].[Cl-]
• Canonical SMILES: Fc1ccc(cc1)[N+]1CC[NH2+]CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C10H13FN2.2ClH/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;;/h1-4,12H,5-8H2;2*1H
• InChIKey: DZQVAQAZQDURKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)piperazine-1,4-diium dichloride
• IUPAC Traditional name: 4-(4-fluorophenyl)piperazine-1,4-diium dichloride
• Synonyms: 1-(4-Fluorophenyl)piperazine dihydrochloride; 1-(4-氟苯基)哌嗪 二盐酸盐

Database IDs

• CAS Number: 64090-19-3
• EC Number: 000-000-0
• MDL Number: MFCD00012765
• Beilstein Number: 4826840

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -1.3196967
• LogD (pH = 7.4): 0.19442567
• Log P: 1.6880633
• Molar Refractivity: 73.1693 cm^3
• Polarizability: 19.516493 Å^3
• Polar Surface Area: 21.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 234°C dec.

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%