1-{[3-(trifluoromethyl)phenyl]methyl}piperazine

• ChemBase ID: 118095
• Molecular Formular: C12H15F3N2
• Molecular Mass: 244.2561096
• Monoisotopic Mass: 244.11873315
• SMILES: C(c1cc(CN2CCNCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCNCC1)(F)F
• InChI: InChI=1S/C12H15F3N2/c13-12(14,15)11-3-1-2-10(8-11)9-17-6-4-16-5-7-17/h1-3,8,16H,4-7,9H2
• InChIKey: IUMQPHHEFKTLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(trifluoromethyl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-{[3-(trifluoromethyl)phenyl]methyl}piperazine
• Synonyms: 1-[3-(Trifluoromethyl)benzyl]piperazine; 1-(3-Trifluoromethyl-benzyl)-piperazine; 1-[3-(三氟甲基)苄基]哌嗪

Database IDs

• CAS Number: 55513-16-1
• MDL Number: MFCD04967284
• PubChem SID: 162089499; 24884310
• PubChem CID: 2060855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8650601
• LogD (pH = 7.4): 0.44936445
• Log P: 2.2565627
• Molar Refractivity: 61.3298 cm^3
• Polarizability: 22.867281 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-91 °C/0.05 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.179 g/mL at 25 °C
• Refractive Index: n20/D 1.490
• Partition Coefficient: 2.18376

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C12H15F3N2

DETAILS

Sigma Aldrich - 657751

Packaging
1 g in glass bottle