4-bromo-2-ethenylphenyl acetate

• ChemBase ID: 801349
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: O(C(=O)C)c1c(cc(cc1)Br)C=C
• Canonical SMILES: C=Cc1cc(Br)ccc1OC(=O)C
• InChI: InChI=1S/C10H9BrO2/c1-3-8-6-9(11)4-5-10(8)13-7(2)12/h3-6H,1H2,2H3
• InChIKey: KYSGRGCRCGUWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-ethenylphenyl acetate
• IUPAC Traditional name: 4-bromo-2-ethenylphenyl acetate
• Synonyms: 4-BROMO-2-VINYLPHENYL ACETATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0859616
• LogD (pH = 7.4): 3.0859616
• Log P: 3.0859616
• Molar Refractivity: 54.4995 cm^3
• Polarizability: 21.06501 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%