methyl 2-(4-bromo-2-formylphenoxy)acetate

• ChemBase ID: 57299
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: c1(c(OCC(=O)OC)ccc(c1)Br)C=O
• Canonical SMILES: COC(=O)COc1ccc(cc1C=O)Br
• InChI: InChI=1S/C10H9BrO4/c1-14-10(13)6-15-9-3-2-8(11)4-7(9)5-12/h2-5H,6H2,1H3
• InChIKey: BGCBNZCJIJRUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromo-2-formylphenoxy)acetate
• IUPAC Traditional name: methyl 2-(4-bromo-2-formylphenoxy)acetate
• Synonyms: Methyl (4-bromo-2-formylphenoxy)acetate

Database IDs

• CAS Number: 24581-99-5
• MDL Number: MFCD02629616
• PubChem SID: 162062062
• PubChem CID: 883085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9207069
• LogD (pH = 7.4): 1.9207069
• Log P: 1.9207069
• Molar Refractivity: 57.5817 cm^3
• Polarizability: 22.18208 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false