ethyl 2-(2-chloro-6-fluorophenyl)acetate

• ChemBase ID: 93640
• Molecular Formular: C10H10ClFO2
• Molecular Mass: 216.6366032
• Monoisotopic Mass: 216.03533546
• SMILES: Fc1cccc(c1CC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C10H10ClFO2/c1-2-14-10(13)6-7-8(11)4-3-5-9(7)12/h3-5H,2,6H2,1H3
• InChIKey: CEWCLHPMDWPDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloro-6-fluorophenyl)acetate
• IUPAC Traditional name: ethyl 2-(2-chloro-6-fluorophenyl)acetate
• Synonyms: Ethyl (2-chloro-6-fluorophenyl)acetate

Database IDs

• CAS Number: 214262-85-8
• MDL Number: MFCD00800606
• PubChem SID: 162080325
• PubChem CID: 2733231

CALCULATED PROPERTIES

• Acid pKa: 19.81153
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8604426
• LogD (pH = 7.4): 2.8604426
• Log P: 2.8604426
• Molar Refractivity: 51.9045 cm^3
• Polarizability: 20.081444 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant