ethyl 2-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]acetate

• ChemBase ID: 97232
• Molecular Formular: C11H8ClF5O2
• Molecular Mass: 302.625036
• Monoisotopic Mass: 302.01329828
• SMILES: Fc1c(cc(c(c1F)CC(=O)OCC)Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)Cc1c(Cl)cc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C11H8ClF5O2/c1-2-19-8(18)3-5-7(12)4-6(11(15,16)17)10(14)9(5)13/h4H,2-3H2,1H3
• InChIKey: NJFDIRUPBNGWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]acetate
• IUPAC Traditional name: ethyl 2-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]acetate
• Synonyms: Ethyl 6-chloro-2,3-difluoro-4-(trifluoromethyl)phenylacetate 98%

Database IDs

• MDL Number: MFCD03701043
• PubChem SID: 162083843
• PubChem CID: 40423749

CALCULATED PROPERTIES

• Acid pKa: 18.870213
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8809931
• LogD (pH = 7.4): 3.8809931
• Log P: 3.8809931
• Molar Refractivity: 58.0946 cm^3
• Polarizability: 21.447344 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant