4-bromophenyl acetate

• ChemBase ID: 75044
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: Brc1ccc(cc1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3
• InChIKey: XEXHCQJRVMVJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromophenyl acetate
• IUPAC Traditional name: 4-bromophenyl acetate
• Synonyms: Acetic acid 4-bromophenyl ester; 4-Bromophenyl ethanoate; 4-Bromophenyl acetate; 1-Acetoxy-4-bromobenzene; 4-Acetoxybromobenzene; 4-Bromoacetoxybenzene; 4-Bromophenyl Acetate; p-Acetoxybromobenzene; p-Bromophenyl Acetate; NSC 404083; 4-Bromophenol Acetate

Database IDs

• CAS Number: 1927-95-3
• MDL Number: MFCD00560954
• PubChem SID: 162039962
• PubChem CID: 74726

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: 17.628864 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon