2,6-dibromophenyl acetate

• ChemBase ID: 166989
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: c1ccc(c(c1Br)OC(=O)C)Br
• Canonical SMILES: CC(=O)Oc1c(Br)cccc1Br
• InChI: InChI=1S/C8H6Br2O2/c1-5(11)12-8-6(9)3-2-4-7(8)10/h2-4H,1H3
• InChIKey: PMNMDWCAAWUBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromophenyl acetate
• IUPAC Traditional name: 2,6-dibromophenyl acetate
• Synonyms: 2,6-Dibromophenyl Acetate; 2,6-Dibromo-phenol 1-Acetate; 2,6-Dibromophenol Acetate

Database IDs

• CAS Number: 28165-72-2
• PubChem SID: 162261122
• PubChem CID: 123427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.118012
• LogD (pH = 7.4): 3.118012
• Log P: 3.118012
• Molar Refractivity: 52.436 cm^3
• Polarizability: 20.738583 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true