2-(trifluoromethyl)piperazine

• ChemBase ID: 29889
• Molecular Formular: C5H9F3N2
• Molecular Mass: 154.1335696
• Monoisotopic Mass: 154.07178296
• SMILES: N1C(CNCC1)C(F)(F)F
• Canonical SMILES: FC(C1NCCNC1)(F)F
• InChI: InChI=1S/C5H9F3N2/c6-5(7,8)4-3-9-1-2-10-4/h4,9-10H,1-3H2
• InChIKey: YNEJOOCZWXGXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)piperazine
• IUPAC Traditional name: 2-(trifluoromethyl)piperazine
• Synonyms: (±)-2-(Trifluoromethyl)piperazine; (±)-2-(Trifluoromethyl)piperazine; 2-(Trifluoromethyl)piperazine; (+/-)-2-(三氟甲基)哌嗪; 2-(三氟甲基)哌嗪

Database IDs

• CAS Number: 131922-05-9
• MDL Number: MFCD07373382
• PubChem SID: 160993196
• PubChem CID: 18519725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2500706
• LogD (pH = 7.4): -0.516813
• Log P: 0.2860565
• Molar Refractivity: 30.5691 cm^3
• Polarizability: 11.731113 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-95 °C; 94-97°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3263; UN3259
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34; 34-50/53
• Safety Statements: 26-36/37/39-45; 6-26-36/37/39-45-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H400
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 3263 8/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H9F3N2

DETAILS

Sigma Aldrich - 716324

Packaging
250 mg in glass bottle