2,3-dibromo-3-(4-methoxyphenyl)propanoic acid

• ChemBase ID: 166974
• Molecular Formular: C10H10Br2O3
• Molecular Mass: 337.9926
• Monoisotopic Mass: 335.89966818
• SMILES: c1cc(ccc1C(C(Br)C(=O)O)Br)OC
• Canonical SMILES: COc1ccc(cc1)C(C(C(=O)O)Br)Br
• InChI: InChI=1S/C10H10Br2O3/c1-15-7-4-2-6(3-5-7)8(11)9(12)10(13)14/h2-5,8-9H,1H3,(H,13,14)
• InChIKey: MWJORQFVICKTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2,3-dibromo-3-(4-methoxyphenyl)propanoic acid
• Synonyms: α,β-Dibromo-4-methoxy-benzenepropanoic Acid; 2,3-Dibromo-3-(4-methoxyphenyl)propanoic Acid; 2,3-Dibromo-p-methoxyhydrocinnamic Acid; 2,3-Dibromo-3-(p-methoxyl)phenyl Propionic Acid

Database IDs

• CAS Number: 77820-32-7
• PubChem SID: 162261107
• PubChem CID: 487890

CALCULATED PROPERTIES

• Acid pKa: 2.4926574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2943517
• LogD (pH = 7.4): -0.32364684
• Log P: 3.1880038
• Molar Refractivity: 63.1985 cm^3
• Polarizability: 24.703976 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Pinkish-Powder