1-(2-fluorophenyl)piperazine hydrochloride

• ChemBase ID: 9687
• Molecular Formular: C10H14ClFN2
• Molecular Mass: 216.6829632
• Monoisotopic Mass: 216.08295436
• SMILES: Fc1c(N2CCNCC2)cccc1.Cl
• Canonical SMILES: Fc1ccccc1N1CCNCC1.Cl
• InChI: InChI=1S/C10H13FN2.ClH/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H
• InChIKey: JVQOFQHGEFLRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-fluorophenyl)piperazine hydrochloride
• Synonyms: N-(2-Fluorophenyl)piperazine hydrochloride; 1-(2-Fluorophenyl)piperazine hydrochloride; 1-(2-Fluorophenyl)piperazine monohydrochloride; 1-(2-氟苯基)哌嗪 单盐酸盐

Database IDs

• CAS Number: 76835-09-1; 1011-16-1
• MDL Number: MFCD00134409
• PubChem SID: 160972994; 24863380
• PubChem CID: 2734698

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(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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