4-[2-(trifluoromethyl)phenoxy]piperidine

• ChemBase ID: 20948
• Molecular Formular: C12H14F3NO
• Molecular Mass: 245.2408696
• Monoisotopic Mass: 245.10274873
• SMILES: C(c1c(OC2CCNCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1OC1CCNCC1)(F)F
• InChI: InChI=1S/C12H14F3NO/c13-12(14,15)10-3-1-2-4-11(10)17-9-5-7-16-8-6-9/h1-4,9,16H,5-8H2
• InChIKey: MBZJEIRMMYDAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trifluoromethyl)phenoxy]piperidine
• IUPAC Traditional name: 4-[2-(trifluoromethyl)phenoxy]piperidine
• Synonyms: 4-[2-(Trifluoromethyl)phenoxy]piperidine; 4-[2-(Trifluoromethyl)phenoxy]piperidine; 4-(2-(trifluoromethyl)phenoxy)piperidine; 4-[2-(三氟甲基)苯氧基]哌啶

Database IDs

• CAS Number: 824390-04-7
• MDL Number: MFCD06248881
• PubChem SID: 160984255
• PubChem CID: 5018790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.87021744
• LogD (pH = 7.4): -0.025898755
• Log P: 2.3371813
• Molar Refractivity: 58.6513 cm^3
• Polarizability: 22.087273 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-97°C/0.5mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 99%