1-[(2-chloro-6-fluorophenyl)methyl]piperazine

• ChemBase ID: 142114
• Molecular Formular: C11H14ClFN2
• Molecular Mass: 228.6936632
• Monoisotopic Mass: 228.08295436
• SMILES: c1cc(c(c(c1)Cl)CN1CCNCC1)F
• Canonical SMILES: Fc1cccc(c1CN1CCNCC1)Cl
• InChI: InChI=1S/C11H14ClFN2/c12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h1-3,14H,4-8H2
• InChIKey: PBJVZHBDDDMHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]piperazine
• Synonyms: 1-(2-Chloro-6-fluorobenzyl)piperazine; 1-(2-氯-6-氟苄基)哌嗪

Database IDs

• CAS Number: 215655-20-2
• MDL Number: MFCD00816605
• PubChem SID: 24883920; 24883734; 162236345
• PubChem CID: 735737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9918345
• LogD (pH = 7.4): 0.3209986
• Log P: 2.1254609
• Molar Refractivity: 60.3773 cm^3
• Polarizability: 23.39497 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.202 g/mL at 25 °C(lit.); 1.2042 g/mL at 25 °C
• Refractive Index: n20/D 1.5470; n20/D 1.5470(lit.)

Safety Information

• German water hazard class: 3
• 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: 98%
• Grade: puriss.
• Empirical Formula (Hill Notation): C11H14ClFN2

DETAILS

Sigma Aldrich - 653012

Packaging
10 g in glass bottle

Sigma Aldrich - 650156

Packaging
1, 10 g in glass bottle