2,6-dichlorophenyl acetate

• ChemBase ID: 180045
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: C(=O)(C)Oc1c(cccc1Cl)Cl
• Canonical SMILES: CC(=O)Oc1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H6Cl2O2/c1-5(11)12-8-6(9)3-2-4-7(8)10/h2-4H,1H3
• InChIKey: YNSMUWSJRXDNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichlorophenyl acetate
• IUPAC Traditional name: 2,6-dichlorophenyl acetate
• Synonyms: 2,6-Dichlorophenyl Acetic acid

Database IDs

• CAS Number: 6575-24-2
• PubChem SID: 164235955
• PubChem CID: 93120

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7885962
• LogD (pH = 7.4): 2.7885962
• Log P: 2.7885962
• Molar Refractivity: 46.8 cm^3
• Polarizability: 18.630022 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true