2,2,2-trichloro-1-(4-chlorophenyl)ethyl acetate

• ChemBase ID: 83413
• Molecular Formular: C10H8Cl4O2
• Molecular Mass: 301.98132
• Monoisotopic Mass: 299.92784022
• SMILES: O(C(c1ccc(cc1)Cl)C(Cl)(Cl)Cl)C(=O)C
• Canonical SMILES: CC(=O)OC(C(Cl)(Cl)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H8Cl4O2/c1-6(15)16-9(10(12,13)14)7-2-4-8(11)5-3-7/h2-5,9H,1H3
• InChIKey: RBLRENIPDVSMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(4-chlorophenyl)ethyl acetate
• IUPAC Traditional name: 2,2,2-trichloro-1-(4-chlorophenyl)ethyl acetate
• Synonyms: 2,2,2-trichloro-1-(4-chlorophenyl)ethyl acetate

Database IDs

• MDL Number: MFCD00608156
• PubChem SID: 162070531
• PubChem CID: 246591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8859892
• LogD (pH = 7.4): 3.8859892
• Log P: 3.8859892
• Molar Refractivity: 66.4549 cm^3
• Polarizability: 26.04679 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true