2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

• ChemBase ID: 156487
• Molecular Formular: C13H6F20O2
• Molecular Mass: 574.153604
• Monoisotopic Mass: 574.00484383
• SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)OCC(F)(F)F
• Canonical SMILES: O=C(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C13H6F20O2/c14-5(15,2-1-4(34)35-3-6(16,17)18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)33/h1-3H2
• InChIKey: BLEHPPKIGGUMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
• Synonyms: 2,2,2-Trifluoroethyl 2H,2H,3H,3H-perfluoroundecanoate; 2,2,2-Trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate; 2H,2H,3H,3H-全氟十一酸 2,2,2-三氟乙酯; 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-十七氟十一酸 2,2,2-三氟乙酯

Database IDs

• CAS Number: 344580-04-7
• MDL Number: MFCD06201016
• PubChem SID: 24851480; 162250625
• PubChem CID: 10303542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.9070663
• LogD (pH = 7.4): 6.9070663
• Log P: 6.9070663
• Molar Refractivity: 65.9637 cm^3
• Polarizability: 25.60814 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.706 g/mL at 20 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: CF3(CF2)7CH2CH2COOCH2CF3