methyl 5-(4-bromophenoxy)furan-2-carboxylate

• ChemBase ID: 42837
• Molecular Formular: C12H9BrO4
• Molecular Mass: 297.10146
• Monoisotopic Mass: 295.96842077
• SMILES: c1(oc(cc1)Oc1ccc(Br)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)Oc1ccc(cc1)Br
• InChI: InChI=1S/C12H9BrO4/c1-15-12(14)10-6-7-11(17-10)16-9-4-2-8(13)3-5-9/h2-7H,1H3
• InChIKey: MOZCNDHHYDXMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-bromophenoxy)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(4-bromophenoxy)furan-2-carboxylate
• Synonyms: Methyl 5-(4-bromophenoxy)-2-furoate

Database IDs

• MDL Number: MFCD09607928
• PubChem SID: 162047600
• PubChem CID: 24213813

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3953001
• LogD (pH = 7.4): 3.3953001
• Log P: 3.3953001
• Molar Refractivity: 63.5911 cm^3
• Polarizability: 24.88735 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

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

Product Information

• Purity: >95%