2-ethoxy-4-formylphenyl 2-chloroacetate

• ChemBase ID: 14025
• Molecular Formular: C11H11ClO4
• Molecular Mass: 242.65564
• Monoisotopic Mass: 242.03458651
• SMILES: c1(c(cc(cc1)C=O)OCC)OC(=O)CCl
• Canonical SMILES: CCOc1cc(C=O)ccc1OC(=O)CCl
• InChI: InChI=1S/C11H11ClO4/c1-2-15-10-5-8(7-13)3-4-9(10)16-11(14)6-12/h3-5,7H,2,6H2,1H3
• InChIKey: XKYXIOLLSAFYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-formylphenyl 2-chloroacetate
• IUPAC Traditional name: 2-ethoxy-4-formylphenyl 2-chloroacetate
• Synonyms: 4-(Chloroacetoxy)-3-ethoxybenzaldehyde

Database IDs

• MDL Number: MFCD01326391
• PubChem SID: 160977332
• PubChem CID: 781337

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0294895
• LogD (pH = 7.4): 2.0294895
• Log P: 2.0294895
• Molar Refractivity: 59.7394 cm^3
• Polarizability: 22.923206 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false