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

• ChemBase ID: 36185
• Molecular Formular: C9H7BrO4
• Molecular Mass: 259.05348
• Monoisotopic Mass: 257.9527707
• SMILES: c1(c(OCC(=O)O)ccc(c1)Br)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1OCC(=O)O
• InChI: InChI=1S/C9H7BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: KXRYNWDCFUKVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24589-89-7
• MDL Number: MFCD02257408
• PubChem SID: 160999492
• PubChem CID: 968879

CALCULATED PROPERTIES

• Acid pKa: 2.385627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1985985
• LogD (pH = 7.4): -1.7406675
• Log P: 1.7748128
• Molar Refractivity: 52.8126 cm^3
• Polarizability: 20.162096 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 168 °C; 170 - 172°C
• Hydrophobicity(logP): 1.968

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%