ethyl 2-chloro-2-ethoxyacetate

• ChemBase ID: 75047
• Molecular Formular: C6H11ClO3
• Molecular Mass: 166.60274
• Monoisotopic Mass: 166.03967189
• SMILES: O(CC)C(C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C(OCC)Cl
• InChI: InChI=1S/C6H11ClO3/c1-3-9-5(7)6(8)10-4-2/h5H,3-4H2,1-2H3
• InChIKey: CCAITLKAFIMPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-2-ethoxyacetate
• IUPAC Traditional name: ethyl 2-chloro-2-ethoxyacetate
• Synonyms: Ethyl chloro(ethoxy)acetate

Database IDs

• CAS Number: 34006-60-5
• MDL Number: MFCD00043953
• PubChem SID: 162039965
• PubChem CID: 2724873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.367061
• LogD (pH = 7.4): 1.367061
• Log P: 1.367061
• Molar Refractivity: 38.0994 cm^3
• Polarizability: 15.198746 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable