CAS 25597-16-4|ethyl (2E)-4,4,4-trifluorobut-2-enoate|ethyl (2E)-4,4,4-trifluorobut-2-enoate|Ethyl 4,4,4-trifluorocrotonate|4,4,4-Trifluorocrotonic acid ethyl ester|Ethyl 4,4,4-trifluorocrotonate|4,...

InChI=1S/C6H7F3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3+

ZKRJCMKLCDWROR-ONEGZZNKSA-N

CCOC(=O)/C=C/C(F)(F)F

O=C(/C=C/C(F)(F)F)OCC

H Acceptors

H Donor

LogD (pH = 5.5)

2.0200448

LogD (pH = 7.4)

2.0200448

Log P

2.0200448

Molar Refractivity

33.4151

Polarizability

11.939404

Polar Surface Area

26.3

Rotatable Bonds

Lipinski's Rule of Five

true

ethyl (2E)-4,4,4-trifluorobut-2-enoate ethyl 4,4,4-trifluorobut-2-enoate

IUPAC Traditional name

ethyl (2E)-4,4,4-trifluorobut-2-enoate ethyl 4,4,4-trifluorobut-2-enoate

Ethyl 4,4,4-trifluorocrotonate4,4,4-Trifluorocrotonic acid ethyl esterEthyl 4,4,4-trifluorocrotonate4,4,4-三氟巴豆酸乙酯Ethyl 4,4,4-trifluoro-trans-2-butenoate4,4,4-三氟丁烯酸乙酯Ethyl trans-4,4,4-trifluorobut-2-enoateEthyl 4,4,4-trifluorocrotonate 98%Ethyl (2E)-4,4,4-trifluorobut-2-enoateethyl (2E)-4,4,4-trifluorobut-2-enoate

98%

95%

CF3CH=CHCO2C2H5

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PC3282

JOC., 60, 4363 (1995): Paper discusses the much greater reactivity towards Michael additions cf. non-fluorinated crotonates, giving anti-adducts with high selectivity.

269697

Packaging
5 g in glass bottle

• Shows significantly greater reactivity towards Michael additions than Ethyl crotonate, A12529, providing anti-adducts with good selectivity: J. Org. Chem., 60, 4363 (1995):

Names and Identifiers

IUPAC name

ethyl (2E)-4,4,4-trifluorobut-2-enoate ethyl 4,4,4-trifluorobut-2-enoate

IUPAC Traditional name

ethyl (2E)-4,4,4-trifluorobut-2-enoate ethyl 4,4,4-trifluorobut-2-enoate

Synonyms

Registration numbers

CAS Number

PubChem SID

EC Number

MDL Number

Beilstein Number

PubChem CID

Molecule Details

PC3282

JOC., 60, 4363 (1995): Paper discusses the much greater reactivity towards Michael additions cf. non-fluorinated crotonates, giving anti-adducts with high selectivity.

Sigma Aldrich

269697

Packaging
5 g in glass bottle

References

PubChem Literature

From Data Sources

• Shows significantly greater reactivity towards Michael additions than Ethyl crotonate, A12529, providing anti-adducts with good selectivity: J. Org. Chem., 60, 4363 (1995):

Bioactivity

PubChem BioAssay

European Hazard Symbols

Irritant (Xi)

Packing Group

III

GHS Pictograms

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Risk Statements

10-36/37

10-36/37/38

Hazard Class

Safety Statements

16-26-27-28-36/37/39

23-26-37

German water hazard class

GHS Precautionary statements

P261-P305+P351+P338

P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

RID/ADR

UN 3272 3/PG 3

Personal Protective Equipment

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

UN Number

3272

UN3272

GHS Signal Word

Warning

GHS Hazard statements

H226-H319-H335

H226-H315-H319-H335

Hydrophobicity(logP)

Molecule

ID:6553