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443700

Sigma-Aldrich

Ethyl 4,4,4-trifluorobutyrate

≥98%

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About This Item

Linear Formula:
CF3CH2CH2CO2C2H5
CAS Number:
371-26-6
Molecular Weight:
170.13
MDL number:
MFCD00041398
UNSPSC Code:
12352100
PubChem Substance ID:
24868070
NACRES:
NA.22

Assay

≥98%

form

liquid

refractive index

n20/D 1.3516 (lit.)

bp

127 °C (lit.)

density

1.16 g/mL at 25 °C (lit.)

SMILES string

CCOC(=O)CCC(F)(F)F

InChI

1S/C6H9F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2-4H2,1H3

InChI key

PSRZMXNNQTWAGB-UHFFFAOYSA-N

Related Categories

General description

Ethyl 4,4,4-trifluorobutyrate is an ethyl ester of 4,4,4-tributyric acid. It is a useful spin trapping reagent used for ESR/EPR spectroscopy. It can be synthesized from Grignard reagent derived from 3-chloro-1,1,1-trifluoropropane..

Pictograms

FlameExclamation mark
GHS02,GHS07

Signal Word

Warning

Hazard Classifications

Acute Tox. 4 Oral - Eye Irrit. 2 - Flam. Liq. 3 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

91.4 °F - closed cup

Flash Point(C)

33 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 2 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

443700-5G:
443700-BULK:
443700-VAR:
443700-1G:

Certificates of Analysis (COA)

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Compounds Derived from 3-Halo-1, 1, 1-trifluoropropane1, 2.
McBee E, et al.
Journal of the American Chemical Society, 72(11), 5071-5073 (1950)
The Journal of Organic Chemistry, 60, 5434-5434 (1995)
R T Jacobs et al.
Journal of medicinal chemistry, 37(9), 1282-1297 (1994-04-29)
The continued exploration of a series of 3-(arylmethyl)-1H-indole-5-carboxamides by the introduction of fluorinated amide substituents has resulted in the discovery of 4-[[5-[((2R)-2-methyl-4,4,4-trifluorobutyl)carbamoyl]-1-methyli ndol- 3-yl]methyl]-3-methoxy-N-[(2-methyl-phenyl)sulfonyl]benzamide (38p, ZENECA ZD3523), which has been chosen for clinical evaluation. This compound exhibited a Ki of

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