ethyl 2-[3,5-bis(trifluoromethyl)phenyl]acetate

• ChemBase ID: 16319
• Molecular Formular: C12H10F6O2
• Molecular Mass: 300.1970192
• Monoisotopic Mass: 300.05849888
• SMILES: C(=O)(OCC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCOC(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H10F6O2/c1-2-20-10(19)5-7-3-8(11(13,14)15)6-9(4-7)12(16,17)18/h3-4,6H,2,5H2,1H3
• InChIKey: ICTVPOAERFKXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3,5-bis(trifluoromethyl)phenyl]acetate
• IUPAC Traditional name: ethyl 2-[3,5-bis(trifluoromethyl)phenyl]acetate
• Synonyms: 3,5-Bis(trifluoromethyl)phenylacetic acid ethyl ester; Ethyl 3,5-bis(trifluoromethyl)phenylacetate; Ethyl 3,5-Bis(trifluoromethyl)phenyl acetate 97%; Ethyl [3,5-bis(trifluoromethyl)phenyl acetate]; 3,5-二(三氟甲基)苯乙酸乙酯

Database IDs

• CAS Number: 144632-97-3
• MDL Number: MFCD08689894
• PubChem SID: 160979626
• PubChem CID: 42552891

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.869393
• LogD (pH = 7.4): 3.869393
• Log P: 3.869393
• Molar Refractivity: 58.8307 cm^3
• Polarizability: 21.214787 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4170

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%; 98%