1-[(2,5-difluorophenyl)methyl]piperazine

• ChemBase ID: 142692
• Molecular Formular: C11H14F2N2
• Molecular Mass: 212.2390664
• Monoisotopic Mass: 212.1125049
• SMILES: c1cc(c(cc1F)CN1CCNCC1)F
• Canonical SMILES: Fc1ccc(cc1CN1CCNCC1)F
• InChI: InChI=1S/C11H14F2N2/c12-10-1-2-11(13)9(7-10)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8H2
• InChIKey: VTKXPESKKMTHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,5-difluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2,5-difluorophenyl)methyl]piperazine
• Synonyms: 1-(2,5-Difluorobenzyl)piperazine; 1-(2,5-二氟苄基)哌嗪

Database IDs

• CAS Number: 179334-18-0
• MDL Number: MFCD05189212
• PubChem SID: 162236918; 24884321
• PubChem CID: 2783353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4541805
• LogD (pH = 7.4): -0.1409764
• Log P: 1.664118
• Molar Refractivity: 55.7889 cm^3
• Polarizability: 21.196045 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82 °C/0.04 mmHg; 80-82°C/0.04mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.170; 1.170 g/mL at 25 °C
• Refractive Index: 1.5170; n20/D 1.517

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14F2N2

DETAILS

Sigma Aldrich - 657859

Packaging
1, 5 g in glass bottle