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

• ChemBase ID: 284296
• Molecular Formular: C9H7BrO4
• Molecular Mass: 259.05348
• Monoisotopic Mass: 257.9527707
• SMILES: c1(c(OCC(=O)O)ccc(c1)C=O)Br
• Canonical SMILES: O=Cc1ccc(c(c1)Br)OCC(=O)O
• InChI: InChI=1S/C9H7BrO4/c10-7-3-6(4-11)1-2-8(7)14-5-9(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: PGUJGPKJZJCFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02611621
• PubChem SID: 180669827
• PubChem CID: 882739

CALCULATED PROPERTIES

• Acid pKa: 2.3167522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2471757
• LogD (pH = 7.4): -1.7426908
• Log P: 1.7748128
• Molar Refractivity: 52.8126 cm^3
• Polarizability: 20.166733 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%