1-(4-fluorophenyl)piperazine dihydrochloride

• ChemBase ID: 70120
• Molecular Formular: C10H15Cl2FN2
• Molecular Mass: 253.1439032
• Monoisotopic Mass: 252.05963207
• SMILES: N1(CCNCC1)c1ccc(cc1)F.Cl.Cl
• Canonical SMILES: Fc1ccc(cc1)N1CCNCC1.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: 1-(4-fluorophenyl)piperazine dihydrochloride
• IUPAC Traditional name: para-fluorophenylpiperazine dihydrochloride; 1-(4-fluorophenyl)piperazine dihydrochloride
• Synonyms: 1-(4-Fluorophenyl)piperazine dihydrochloride; 1-(4-Fluorophenyl)piperazine dihydrochloride; 1-(4-氟苯基)哌嗪 二盐酸盐

Database IDs

• CAS Number: 64090-19-3
• MDL Number: MFCD00012765
• PubChem SID: 24858177; 162035845
• PubChem CID: 16211916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3196967
• LogD (pH = 7.4): 0.19442567
• Log P: 1.6880633
• Molar Refractivity: 51.4584 cm^3
• Polarizability: 19.28306 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-234 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H13FN2 · 2HCl