1-(2-fluorophenyl)piperazine

• ChemBase ID: 151034
• Molecular Formular: C10H13FN2
• Molecular Mass: 180.2220232
• Monoisotopic Mass: 180.10627665
• SMILES: c1ccc(c(c1)N1CCNCC1)F
• Canonical SMILES: Fc1ccccc1N1CCNCC1
• InChI: InChI=1S/C10H13FN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
• InChIKey: IVTZRJKKXSKXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)piperazine
• Synonyms: 1-(2-Fluorophenyl)piperazine; 1-(2-fluorophenyl)piperazine; 2-(1-Piperazinyl)fluorobenzene; 1-(2-氟苯基)哌嗪

Database IDs

• CAS Number: 1011-15-0
• EC Number: 213-780-4
• MDL Number: MFCD00040726
• Beilstein Number: 611787
• PubChem SID: 162245193; 24868147
• PubChem CID: 70529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2847502
• LogD (pH = 7.4): 0.26999617
• Log P: 1.6880633
• Molar Refractivity: 51.4584 cm^3
• Polarizability: 19.284348 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C; 44-48°C
• Boiling Point: 150 °C/3 mmHg(lit.); 150°C/3mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.141; 1.141 g/mL at 25 °C(lit.)
• Refractive Index: 1.5560; n20/D 1.556(lit.)
• Hydrophobicity(logP): 1.395

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 25-34
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H314-H318; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C10H13FN2

DETAILS

Sigma Aldrich - 444804

Application
An intermediate in the synthesis of neurologically active compounds.1
Packaging
10, 50 mL in glass bottle