ethyl 3,5-bis(trifluoromethyl)benzoate

• ChemBase ID: 96893
• Molecular Formular: C11H8F6O2
• Molecular Mass: 286.1704392
• Monoisotopic Mass: 286.04284882
• SMILES: FC(c1cc(cc(c1)C(=O)OCC)C(F)(F)F)(F)F
• Canonical SMILES: CCOC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H8F6O2/c1-2-19-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3
• InChIKey: NBWZJMOEFTYMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-bis(trifluoromethyl)benzoate
• IUPAC Traditional name: ethyl 3,5-bis(trifluoromethyl)benzoate
• Synonyms: Ethyl 3,5-bis(trifluoromethyl)benzoate; 3,5-Bis(trifluoromethyl)benzoic acid ethyl ester; Ethyl 3,5-bis(trifluoromethyl)benzoate; 3,5-二(三氟甲基)苯甲酸乙酯

Database IDs

• CAS Number: 96617-71-9
• MDL Number: MFCD01320684
• PubChem SID: 162083537
• PubChem CID: 2733458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0892277
• LogD (pH = 7.4): 4.0892277
• Log P: 4.0892277
• Molar Refractivity: 54.7793 cm^3
• Polarizability: 19.44312 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84°C/10mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%