2,4,6-tribromophenyl acetate

• ChemBase ID: 112766
• Molecular Formular: C8H5Br3O2
• Molecular Mass: 372.8361
• Monoisotopic Mass: 369.7839654
• SMILES: CC(=O)Oc1c(Br)cc(Br)cc1Br
• Canonical SMILES: CC(=O)Oc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C8H5Br3O2/c1-4(12)13-8-6(10)2-5(9)3-7(8)11/h2-3H,1H3
• InChIKey: SLENHFBXWIEZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromophenyl acetate
• IUPAC Traditional name: 2,4,6-tribromophenyl acetate
• Synonyms: 2,4,6-TRIBROMOPHENYL ACETATE; 2,4,6-Tribromo-phenol 1-Acetate; NSC 404079

Database IDs

• CAS Number: 102932-09-2; 607-95-4
• PubChem SID: 162097957
• PubChem CID: 69094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8867648
• LogD (pH = 7.4): 3.8867648
• Log P: 3.8867648
• Molar Refractivity: 60.0588 cm^3
• Polarizability: 23.925165 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225704

MP Biomedicals Rare Chemical collection