ethyl 4-(bromomethyl)-5,5-dimethyl-2-oxo-2,5-dihydrofuran-3-carboxylate

• ChemBase ID: 265531
• Molecular Formular: C10H13BrO4
• Molecular Mass: 277.11182
• Monoisotopic Mass: 275.9997209
• SMILES: C1(=C(C(OC1=O)(C)C)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CBr)C(OC1=O)(C)C
• InChI: InChI=1S/C10H13BrO4/c1-4-14-8(12)7-6(5-11)10(2,3)15-9(7)13/h4-5H2,1-3H3
• InChIKey: ZLRRMBMCNDBRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(bromomethyl)-5,5-dimethyl-2-oxo-2,5-dihydrofuran-3-carboxylate
• IUPAC Traditional name: ethyl 4-(bromomethyl)-5,5-dimethyl-2-oxofuran-3-carboxylate
• Synonyms: ethyl 4-(bromomethyl)-5,5-dimethyl-2-oxo-2,5-dihydrofuran-3-carboxylate

Database IDs

• MDL Number: MFCD00698419
• PubChem SID: 164321441
• PubChem CID: 13215737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.059723
• LogD (pH = 7.4): 2.059723
• Log P: 2.059723
• Molar Refractivity: 57.9876 cm^3
• Polarizability: 22.639704 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%