1-[(3-fluorophenyl)methyl]piperazine

• ChemBase ID: 14579
• Molecular Formular: C11H15FN2
• Molecular Mass: 194.2486032
• Monoisotopic Mass: 194.12192671
• SMILES: N1(Cc2cc(F)ccc2)CCNCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C11H15FN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2
• InChIKey: ITHBJSRWFNLKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]piperazine
• Synonyms: 1-(3-Fluorobenzyl)piperazine; 1-(3-Fluoro-benzyl)-piperazine; 1-(3-fluorobenzyl)piperazine; 1-(3-氟苄基)哌嗪

Database IDs

• CAS Number: 55513-19-4
• MDL Number: MFCD02242870
• PubChem SID: 24884322; 160977886
• PubChem CID: 903813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6199915
• LogD (pH = 7.4): -0.29859373
• Log P: 1.5214162
• Molar Refractivity: 55.5725 cm^3
• Polarizability: 21.504154 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 281.3 °C/760 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.106 g/mL at 25 °C
• Refractive Index: n20/D 1.529
• Partition Coefficient: 1.402
• Hydrophobicity(logP): 2.018

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H15FN2

DETAILS

Sigma Aldrich - 657867

Packaging
1, 5 g in glass bottle