1-(4-bromophenyl)-2,2,2-trichloroethyl acetate

• ChemBase ID: 85288
• Molecular Formular: C10H8BrCl3O2
• Molecular Mass: 346.43232
• Monoisotopic Mass: 343.87732454
• SMILES: O(C(c1ccc(cc1)Br)C(Cl)(Cl)Cl)C(=O)C
• Canonical SMILES: CC(=O)OC(C(Cl)(Cl)Cl)c1ccc(cc1)Br
• InChI: InChI=1S/C10H8BrCl3O2/c1-6(15)16-9(10(12,13)14)7-2-4-8(11)5-3-7/h2-5,9H,1H3
• InChIKey: LLWNYVYENGFZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2,2,2-trichloroethyl acetate
• IUPAC Traditional name: 1-(4-bromophenyl)-2,2,2-trichloroethyl acetate
• Synonyms: 1-(4-bromophenyl)-2,2,2-trichloroethyl acetate

Database IDs

• MDL Number: MFCD01314314
• PubChem SID: 162072404
• PubChem CID: 2795274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0506973
• LogD (pH = 7.4): 4.0506973
• Log P: 4.0506973
• Molar Refractivity: 69.2729 cm^3
• Polarizability: 27.100704 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true