ethyl 2-chloro-2-(2-chlorophenyl)acetate

• ChemBase ID: 291701
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: O=C(OCC)C(Cl)c1ccccc1Cl
• Canonical SMILES: CCOC(=O)C(c1ccccc1Cl)Cl
• InChI: InChI=1S/C10H10Cl2O2/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h3-6,9H,2H2,1H3
• InChIKey: NXKKNHRMRKOKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80173-43-9
• MDL Number: MFCD16694306
• PubChem SID: 180677232
• PubChem CID: 13424812

CALCULATED PROPERTIES

• Acid pKa: 18.624563
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3571742
• LogD (pH = 7.4): 3.3571742
• Log P: 3.3571742
• Molar Refractivity: 56.0773 cm^3
• Polarizability: 22.210182 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%