2-(2-bromo-4-formylphenoxy)propanoic acid

• ChemBase ID: 311745
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: O(c1c(cc(C=O)cc1)Br)C(C(=O)O)C
• Canonical SMILES: O=Cc1ccc(c(c1)Br)OC(C(=O)O)C
• InChI: InChI=1S/C10H9BrO4/c1-6(10(13)14)15-9-3-2-7(5-12)4-8(9)11/h2-6H,1H3,(H,13,14)
• InChIKey: HOPBEIMHXUNAGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-formylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-bromo-4-formylphenoxy)propanoic acid
• Synonyms: 2-(2-bromo-4-formylphenoxy)propanoic acid

Database IDs

• CAS Number: 812642-67-4
• MDL Number: MFCD05625234

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6044866
• LogD (pH = 7.4): -1.1707581
• Log P: 2.3435771
• Molar Refractivity: 57.3065 cm^3
• Polarizability: 21.961048 Å^3
• Polar Surface Area: 63.6 Å^2