1-(2,4-difluorophenyl)piperazine

• ChemBase ID: 302585
• Molecular Formular: C10H12F2N2
• Molecular Mass: 198.2124864
• Monoisotopic Mass: 198.09685483
• SMILES: c1cc(c(cc1F)F)N1CCNCC1
• Canonical SMILES: Fc1ccc(c(c1)F)N1CCNCC1
• InChI: InChI=1S/C10H12F2N2/c11-8-1-2-10(9(12)7-8)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
• InChIKey: CMCSPBOWEYUGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)piperazine
• IUPAC Traditional name: 1-(2,4-difluorophenyl)piperazine
• Synonyms: 1-(2,4-Difluorophenyl)piperazine; 1-(2,4-Difluorophenyl)piperazine; 1-(2,4-二氟苯基)哌嗪

Database IDs

• CAS Number: 115761-79-0
• MDL Number: MFCD00082588
• Beilstein Number: 8620369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.142874
• LogD (pH = 7.4): 0.41100103
• Log P: 1.8307652
• Molar Refractivity: 51.6748 cm^3
• Polarizability: 19.00568 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C
• Boiling Point: 108-111°C/0.2mm

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 25-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P309-P310

Product Information

• Purity: 97%; 99%