ethyl 3-(trifluoromethyl)benzoate

• ChemBase ID: 9823
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: c1cc(cc(c1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c1-2-15-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6H,2H2,1H3
• InChIKey: MHNBTKIAHHECCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(trifluoromethyl)benzoate
• IUPAC Traditional name: ethyl 3-(trifluoromethyl)benzoate
• Synonyms: Ethyl 3-(trifluoromethyl)benzoate; 3-(Trifluoromethyl)benzoic acid ethyl ester; Ethyl 3-(trifluoromethyl)benzoate; Ethyl 3-(trifluoromethyl)benzoate 97%; 3-(三氟甲基)苯甲酸乙酯

Database IDs

• CAS Number: 76783-59-0
• EC Number: 000-000-0
• MDL Number: MFCD00013560
• Beilstein Number: 1968226
• PubChem SID: 160973130
• PubChem CID: 144790

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2113793
• LogD (pH = 7.4): 3.2113793
• Log P: 3.2113793
• Molar Refractivity: 48.8056 cm^3
• Polarizability: 17.81593 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-101°C/10mm; 100-101°C/10mm
• Refractive Index: 1.446; 1.4460

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 97%; 98%