ethyl (2Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoate

• ChemBase ID: 302419
• Molecular Formular: C7H10F3NO2
• Molecular Mass: 197.1550096
• Monoisotopic Mass: 197.06636323
• SMILES: CCOC(=O)/C=C(/C(F)(F)F)\NC
• Canonical SMILES: CCOC(=O)/C=C(/C(F)(F)F)\NC
• InChI: InChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h4,11H,3H2,1-2H3/b5-4-
• InChIKey: NDCZMOSQVJGZCK-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoate
• IUPAC Traditional name: ethyl (2Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoate
• Synonyms: 3-Methylamino-4,4,4-trifluorocrotonic acid ethyl ester; Ethyl 3-methylamino-4,4,4-trifluorocrotonate; 3-甲基氨基-4,4,4-三氟丁烯酸乙酯

Database IDs

• CAS Number: 121303-76-2
• EC Number: 000-000-0
• MDL Number: MFCD01075682

CALCULATED PROPERTIES

• Acid pKa: 18.666033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1445973
• LogD (pH = 7.4): 1.1445973
• Log P: 1.1445973
• Molar Refractivity: 41.7395 cm^3
• Polarizability: 14.878176 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4336

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%