4-bromo-2,6-dimethylphenyl acetate

• ChemBase ID: 312063
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c1(c(cc(cc1C)Br)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)Br
• InChI: InChI=1S/C10H11BrO2/c1-6-4-9(11)5-7(2)10(6)13-8(3)12/h4-5H,1-3H3
• InChIKey: ACPQEWQSYPPLOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dimethylphenyl acetate
• IUPAC Traditional name: 4-bromo-2,6-dimethylphenyl acetate
• Synonyms: 4-bromo-2,6-dimethylphenyl acetate

Database IDs

• CAS Number: 60041-68-1
• MDL Number: MFCD00626903

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3761022
• LogD (pH = 7.4): 3.3761022
• Log P: 3.3761022
• Molar Refractivity: 54.8956 cm^3
• Polarizability: 21.110117 Å^3
• Polar Surface Area: 26.3 Å^2