pentachlorophenyl 2,2,2-trichloroacetate

• ChemBase ID: 287533
• Molecular Formular: C8Cl8O2
• Molecular Mass: 411.7084
• Monoisotopic Mass: 407.74065068
• SMILES: Clc1c(Cl)c(Cl)c(OC(=O)C(Cl)(Cl)Cl)c(Cl)c1Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8Cl8O2/c9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16
• InChIKey: WMUFBMFZOHGUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachlorophenyl 2,2,2-trichloroacetate
• IUPAC Traditional name: pentachlorophenyl 2,2,2-trichloroacetate
• Synonyms: Perchlorophenyl 2,2,2-trichloroacetate

Database IDs

• CAS Number: 2879-60-9
• MDL Number: MFCD00059487
• PubChem SID: 180673064
• PubChem CID: 123175

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3531184
• LogD (pH = 7.4): 6.3531184
• Log P: 6.3531184
• Molar Refractivity: 76.729 cm^3
• Polarizability: 30.558487 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%