ethyl 5-(chloromethyl)-2-oxooxolane-3-carboxylate

• ChemBase ID: 57879
• Molecular Formular: C8H11ClO4
• Molecular Mass: 206.62354
• Monoisotopic Mass: 206.03458651
• SMILES: C1(=O)OC(CC1C(=O)OCC)CCl
• Canonical SMILES: CCOC(=O)C1CC(OC1=O)CCl
• InChI: InChI=1S/C8H11ClO4/c1-2-12-7(10)6-3-5(4-9)13-8(6)11/h5-6H,2-4H2,1H3
• InChIKey: NEMJQRNPBNDMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chloromethyl)-2-oxooxolane-3-carboxylate
• IUPAC Traditional name: ethyl 5-(chloromethyl)-2-oxooxolane-3-carboxylate
• Synonyms: Ethyl 5-(chloromethyl)-2-oxotetrahydrofuran-3-carboxylate

Database IDs

• MDL Number: MFCD13248726
• PubChem SID: 162062642
• PubChem CID: 222062

CALCULATED PROPERTIES

• Acid pKa: 11.466607
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1111887
• LogD (pH = 7.4): 1.1111522
• Log P: 1.1111891
• Molar Refractivity: 45.131 cm^3
• Polarizability: 18.281343 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false