2-bromophenyl acetate

• ChemBase ID: 163001
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1ccc(c(c1)OC(=O)C)Br
• Canonical SMILES: CC(=O)Oc1ccccc1Br
• InChI: InChI=1S/C8H7BrO2/c1-6(10)11-8-5-3-2-4-7(8)9/h2-5H,1H3
• InChIKey: BEHBHYYPTOHUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromophenyl acetate
• IUPAC Traditional name: 2-bromophenyl acetate
• Synonyms: 2-Bromo-phenol Acetate; 2-Bromophenyl Acetate; o-Acetoxybromobenzene; o-Bromophenyl Acetate; NSC 404082; 2-Bromophenol Acetate

Database IDs

• CAS Number: 1829-37-4
• PubChem SID: 162257136
• PubChem CID: 74586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3492594
• LogD (pH = 7.4): 2.3492594
• Log P: 2.3492594
• Molar Refractivity: 44.8132 cm^3
• Polarizability: 17.636023 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true