ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate

• ChemBase ID: 8016
• Molecular Formular: C7H11F3O3
• Molecular Mass: 200.1556496
• Monoisotopic Mass: 200.06602887
• SMILES: O=C(C(C(C(F)(F)F)O)C)OCC
• Canonical SMILES: CCOC(=O)C(C(C(F)(F)F)O)C
• InChI: InChI=1S/C7H11F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4-5,11H,3H2,1-2H3
• InChIKey: MFRIOKNLYRUYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
• IUPAC Traditional name: ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
• Synonyms: Ethyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrate; 3-Hydroxy-2-methyl-4,4,4-trifluorobutyric acid ethyl ester; Ethyl 3-hydroxy-2-methyl-4,4,4-trifluorobutyrate; Ethyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrate 95%; Ethyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrate; 3-羟基-2-甲基-4,4,4-三氟丁酸乙酯

Database IDs

• CAS Number: 91600-33-8
• MDL Number: MFCD00190634
• Beilstein Number: 6194166
• PubChem SID: 160971323
• PubChem CID: 533787

CALCULATED PROPERTIES

• Acid pKa: 11.016644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2569692
• LogD (pH = 7.4): 1.2568657
• Log P: 1.2569705
• Molar Refractivity: 38.2578 cm^3
• Polarizability: 14.705443 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180-184°C; 180-184°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 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: 95+%; 97%