5-(4-bromophenoxy)furan-2-carboxylic acid

• ChemBase ID: 42842
• Molecular Formular: C11H7BrO4
• Molecular Mass: 283.07488
• Monoisotopic Mass: 281.9527707
• SMILES: c1(oc(cc1)Oc1ccc(Br)cc1)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)Oc1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H7BrO4/c12-7-1-3-8(4-2-7)15-10-6-5-9(16-10)11(13)14/h1-6H,(H,13,14)
• InChIKey: FQCNVCYLNHHFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenoxy)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-bromophenoxy)furan-2-carboxylic acid
• Synonyms: 5-(4-Bromophenoxy)-2-furoic acid

Database IDs

• CAS Number: 73420-68-5
• MDL Number: MFCD09607931
• PubChem SID: 162047605
• PubChem CID: 12604895

CALCULATED PROPERTIES

• Acid pKa: 3.1358259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71206987
• LogD (pH = 7.4): -0.40665942
• Log P: 3.0494063
• Molar Refractivity: 58.822 cm^3
• Polarizability: 22.855574 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%