2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 96989
• Molecular Formular: C9H5Cl2F3O3
• Molecular Mass: 289.0354096
• Monoisotopic Mass: 287.95678404
• SMILES: O=C(O)Cc1c(cc(cc1Cl)OC(F)(F)F)Cl
• Canonical SMILES: OC(=O)Cc1c(Cl)cc(cc1Cl)OC(F)(F)F
• InChI: InChI=1S/C9H5Cl2F3O3/c10-6-1-4(17-9(12,13)14)2-7(11)5(6)3-8(15)16/h1-2H,3H2,(H,15,16)
• InChIKey: WYDNDXLEZXNBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,6-dichloro-4-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [2,6-dichloro-4-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 2,6-Dichloro-4-(trifluoromethoxy)phenylacetic acid

Database IDs

• CAS Number: 886503-16-8
• PubChem SID: 162083621
• PubChem CID: 17999343

CALCULATED PROPERTIES

• Acid pKa: 2.8946621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6926454
• LogD (pH = 7.4): 0.76435643
• Log P: 4.250195
• Molar Refractivity: 50.0455 cm^3
• Polarizability: 20.664213 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant