ethyl 2-[3-(trifluoromethyl)phenyl]acetate

• ChemBase ID: 99107
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: FC(c1cccc(c1)CC(=O)OCC)(F)F
• Canonical SMILES: CCOC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11F3O2/c1-2-16-10(15)7-8-4-3-5-9(6-8)11(12,13)14/h3-6H,2,7H2,1H3
• InChIKey: JDSJLOLGIHAOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(trifluoromethyl)phenyl]acetate
• IUPAC Traditional name: ethyl 2-[3-(trifluoromethyl)phenyl]acetate
• Synonyms: 3-[(Ethoxycarbonyl)methyl]benzotrifluoride; 3-[(Ethoxycarbonyl)methyl]-alpha,alpha,alpha-trifluorotoluene; Ethyl 3-(trifluoromethyl)phenylacetate; Ethyl 2-(3-(trifluoromethyl)phenyl)acetate

Database IDs

• CAS Number: 331-33-9
• MDL Number: MFCD03094388
• PubChem SID: 162085404
• PubChem CID: 2778597

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9915445
• LogD (pH = 7.4): 2.9915445
• Log P: 2.9915445
• Molar Refractivity: 52.857 cm^3
• Polarizability: 19.636608 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100°C/10mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%