2,4-dibromophenyl acetate

• ChemBase ID: 166990
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: c1(cc(c(cc1)OC(=O)C)Br)Br
• Canonical SMILES: CC(=O)Oc1ccc(cc1Br)Br
• InChI: InChI=1S/C8H6Br2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h2-4H,1H3
• InChIKey: RXBCSBQMWRLETO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromophenyl acetate
• IUPAC Traditional name: 2,4-dibromophenyl acetate
• Synonyms: 2,4-Dibromophenyl Acetate; 2,4-Dibromo-phenol Acetate; 2,4-Dibromophenol Acetate

Database IDs

• CAS Number: 36914-79-1
• PubChem SID: 162261123
• PubChem CID: 123456

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: 20.731846 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true