5-bromo-2-ethoxy-4-formylphenyl acetate

• ChemBase ID: 26098
• Molecular Formular: C11H11BrO4
• Molecular Mass: 287.10664
• Monoisotopic Mass: 285.98407083
• SMILES: c1(cc(c(cc1OCC)C=O)Br)OC(=O)C
• Canonical SMILES: CCOc1cc(C=O)c(cc1OC(=O)C)Br
• InChI: InChI=1S/C11H11BrO4/c1-3-15-10-4-8(6-13)9(12)5-11(10)16-7(2)14/h4-6H,3H2,1-2H3
• InChIKey: OFOKVBIFOWJOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethoxy-4-formylphenyl acetate
• IUPAC Traditional name: 5-bromo-2-ethoxy-4-formylphenyl acetate
• Synonyms: 5-Bromo-2-ethoxy-4-formylphenyl acetate

Database IDs

• MDL Number: MFCD01123248
• PubChem SID: 160989405
• PubChem CID: 7021626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2608984
• LogD (pH = 7.4): 2.2608984
• Log P: 2.2608984
• Molar Refractivity: 62.609 cm^3
• Polarizability: 23.967445 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.288

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%