1-[(2-fluorophenyl)methyl]piperazine

• ChemBase ID: 24188
• Molecular Formular: C11H15FN2
• Molecular Mass: 194.2486032
• Monoisotopic Mass: 194.12192671
• SMILES: c1(CN2CCNCC2)c(cccc1)F
• Canonical SMILES: Fc1ccccc1CN1CCNCC1
• InChI: InChI=1S/C11H15FN2/c12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2
• InChIKey: IGVNZJBYRPULAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]piperazine
• Synonyms: 1-(2-Fluoro-benzyl)-piperazine; 1-(2-Fluorobenzyl)piperazine; 1-(2-氟苄基)哌嗪

Database IDs

• CAS Number: 89292-78-4; 435345-41-8
• MDL Number: MFCD02256027
• PubChem SID: 160987495; 24883740
• PubChem CID: 796168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6119115
• LogD (pH = 7.4): -0.29329848
• Log P: 1.5214162
• Molar Refractivity: 55.5725 cm^3
• Polarizability: 21.50402 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-96 °C/0.2 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.170 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5330(lit.)
• Partition Coefficient: 1.363

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C11H15FN2

DETAILS

Sigma Aldrich - 650242

Packaging
1, 5 g in glass bottle