ethyl 2-(trifluoromethyl)benzoate

• ChemBase ID: 9827
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: c1ccc(c(c1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c1-2-15-9(14)7-5-3-4-6-8(7)10(11,12)13/h3-6H,2H2,1H3
• InChIKey: BQLMZZVRHPZRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(trifluoromethyl)benzoate
• IUPAC Traditional name: ethyl 2-(trifluoromethyl)benzoate
• Synonyms: Ethyl 2-(trifluoromethyl)benzoate; 2-(Trifluoromethyl)benzoic acid ethyl ester; Ethyl 2-(trifluoromethyl)benzoate; Ethyl 2-(trifluoromethyl)benzoate 97%; 2-(三氟甲基)苯甲酸乙酯

Database IDs

• CAS Number: 577-62-8; 31083-13-3
• EC Number: 000-000-0
• MDL Number: MFCD00013556
• Beilstein Number: 3290053
• PubChem SID: 160973134
• PubChem CID: 521815

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: 17.816984 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91°C/10mm; 90-91°C/10mm
• Density: 1.459
• Refractive Index: 1.45; 1.4500

Safety Information

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

Product Information

• Purity: 97%; 98%