2,2,2-trifluoroethyl 2,2,2-trichloroacetate

• ChemBase ID: 258100
• Molecular Formular: C4H2Cl3F3O2
• Molecular Mass: 245.4116896
• Monoisotopic Mass: 243.907247
• SMILES: C(C(=O)OCC(F)(F)F)(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)OCC(F)(F)F
• InChI: InChI=1S/C4H2Cl3F3O2/c5-4(6,7)2(11)12-1-3(8,9)10/h1H2
• InChIKey: PBNSIWIXDXFYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 2,2,2-trichloroacetate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 2,2,2-trichloroacetate
• Synonyms: 2,2,2-trifluoroethyl trichloroacetate

Database IDs

• MDL Number: MFCD11505618
• PubChem SID: 164314010
• PubChem CID: 278853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.630033
• LogD (pH = 7.4): 2.630033
• Log P: 2.630033
• Molar Refractivity: 38.3775 cm^3
• Polarizability: 14.71761 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.349

Product Information

• Purity: 95%