ethyl 2,4,5-trifluoro-3-methoxybenzoate

• ChemBase ID: 99779
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: Fc1c(cc(c(c1OC)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(F)c(c(c1F)OC)F
• InChI: InChI=1S/C10H9F3O3/c1-3-16-10(14)5-4-6(11)8(13)9(15-2)7(5)12/h4H,3H2,1-2H3
• InChIKey: ZXFYRSUEOKXKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4,5-trifluoro-3-methoxybenzoate
• IUPAC Traditional name: ethyl 2,4,5-trifluoro-3-methoxybenzoate
• Synonyms: Ethyl 3-methoxy-2,4,5-trifluorobenzoate 97%

Database IDs

• MDL Number: MFCD03094445
• PubChem SID: 162086027
• PubChem CID: 2774387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6039653
• LogD (pH = 7.4): 2.6039653
• Log P: 2.6039653
• Molar Refractivity: 49.9443 cm^3
• Polarizability: 18.50989 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant