3-(2,4-dibromophenoxy)propanoic acid

• ChemBase ID: 804606
• Molecular Formular: C9H8Br2O3
• Molecular Mass: 323.96602
• Monoisotopic Mass: 321.88401812
• SMILES: C(=O)(CCOc1c(cc(cc1)Br)Br)O
• Canonical SMILES: OC(=O)CCOc1ccc(cc1Br)Br
• InChI: InChI=1S/C9H8Br2O3/c10-6-1-2-8(7(11)5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: WRFWWHNTWKKWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dibromophenoxy)propanoic acid
• IUPAC Traditional name: 3-(2,4-dibromophenoxy)propanoic acid
• Synonyms: 3-(2,4-DIBROMOPHENOXY)PROPANOIC ACID

Database IDs

• CAS Number: 15773-91-8

CALCULATED PROPERTIES

• Acid pKa: 2.5345898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2069767
• LogD (pH = 7.4): -0.44180876
• Log P: 3.068076
• Molar Refractivity: 58.5508 cm^3
• Polarizability: 23.096066 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%