348-75-4

Basic information

• Product Name: 3-Trifluoromethylbutyric acid
• Synonyms: 3-(TRIFLUOROMETHYL)BUTYRIC ACID;3-(Trifluoromethyl)butyric acid 95%;3-(Trifluoromethyl)butyricacid95%;4,4,4-Trifluoro-3-methylbutanoic acid;3-(Trifluoromethyl)butanoic acid 95%;3-(Trifluoromethyl)butyric acid, 3-Methyl-4,4,4-trifluorobutanoic acid;3-Methyl-4,4,4-trifluorobutyric acid
• CAS NO: 348-75-4
• Molecular Formula: C₅H₇F₃O₂
• Molecular Weight: 156.1
• Mol File: 348-75-4.mol
• Article Data: 6

Chemical Properties

• Boiling Point: 90 °C
• Flash Point: 90-91°C/25mm
• Appearance: Clear to pale yellow liquid.
• Density: 1.274 g/cm³
• Refractive Index: 1.359
• PKA: 4.08±0.10(Predicted)
• BRN: 1760574
• CAS DataBase Reference: 3-Trifluoromethylbutyric acid(CAS DataBase Reference)
• NIST Chemistry Reference: 3-Trifluoromethylbutyric acid(348-75-4)
• EPA Substance Registry System: 3-Trifluoromethylbutyric acid(348-75-4)

Safety Data

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45
• RIDADR: 3265
• HazardClass: 8
• PackingGroup: II
• Hazardous Substances Data: 348-75-4(Hazardous Substances Data)

Usage

General Description

3-Trifluoromethylbutyric acid is a type of organic chemical compound containing fluorine atoms. Its molecular formula is C5H7F3O2. This acid is generally recognized for its trifluoromethyl, which is a functional group in organic chemistry that comprises of a carbon atom attached to three fluorine atoms and a single hydrogen atom. The presence of this functional group can significantly affect the acid’s chemical properties, often resulting in substantial changes in its reactivity, polarity, and acidity. Despite its potent properties, much information regarding the key uses or applications of 3-Trifluoromethylbutyric acid is not abundantly available, indicating that it might be utilized in more specialized or niche areas of chemicals or pharmaceutical research.

InChI:InChI=1/C5H7F3O2/c1-3(2-4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)

Upstream product

• 400-28-2 (2E)-4,4,4-Trifluoro-3-methylbut-2-enoic acid 
• 691-77-0 (E)-3-trifluoromethyl-2-butenoic acid ethyl ester 
• 338-03-4 4,4,4-trifluoro-3-hydroxy-3-methyl-butanoic acid 
• 107103-94-6 2,3-bis(trifluoromethyl)butanoic acid 
• 93404-33-2 3-trifluoromethyl-2-butenoic acid 
• 69056-67-3 3-methyl-4,4,4-trifluoro-2-butenoic acid 
• 1680206-12-5 Grushin’s reagent 
• 107-92-6 butyric acid 

Downstream Products

• 1450616-12-2 4,4,4-trifluoro-3-methyl-1-(6-phenethyl-7-(trifluoromethyl)-3,4-dihydro-[1,4]diazepino[6,7,1-hi]indol-2(1H)-yl)butan-1-one 
• 1173178-36-3 (S)-4,4,4-trifluoro-N-((R)-2-hydroxy-1-phenylethyl)-3-methylbutanamide 
• 1189770-31-7 (R)-4,4,4-trifluoro-N-((R)-2-hydroxy-1-phenylethyl)-3-methylbutanamide 
• 16063-79-9 2-amino-4,4,4-trifluoro-3-methylbutanoic acid 
• 1027229-91-9 3-Methoxy-4-[1-methyl-5-(4,4,4-trifluoro-3-methyl-butylcarbamoyl)-1H-indol-3-ylmethyl]-benzoic acid methyl ester 
• 1026485-26-6 3-Methoxy-4-[1-methyl-5-(4,4,4-trifluoro-3-methyl-butylcarbamoyl)-1H-indol-3-ylmethyl]-benzoic acid 
• 952714-68-0 (S)-4-benzyl-3-((S)-4,4,4-trifluoro-3-methylbutanoyl)oxazolidin-2-one 
• 2024-54-6 ethyl 2-bromo-3-methyl-4,4,4-trifluorobutyrate 
• 6975-13-9 (+/-)-ethyl 4,4,4-trifluoro-3-methylbutanoate 
• 339-62-8 (+/-)-4,4,4-Trifluor-3-methyl-1-butanol 
• 1173692-53-9 1-[4-[4-[4,5-dihydro-5-(2-fluorophenyl)-3-isoxazolyl]-2-thiazolyl]-1-piperidinyl]-4,4,4-trifluoro-3-methyl-1-butanone 

Relevant articles and documents

Direct C(sp3)?H Trifluoromethylation of Unactivated Alkanes Enabled by Multifunctional Trifluoromethyl Copper Complexes

A mild and operationally simple C(sp3)?H trifluoromethylation method was developed for unactivated alkanes by utilizing a bench-stable CuIII complex, bpyCu(CF3)3, as the initiator of the visible-light photoinduced reaction, the source of a trifluoromethyl radical as a hydrogen atom transfer reagent, and the source of a trifluoromethyl anion for functionalization. The reaction was initiated by the generation of reactive electrophilic carbon-centered CF3 radical through photoinduced homolytic cleavage of bpyCu(CF3)3, followed by hydrogen abstraction from an unactivated C(sp3)?H bond. Comprehensive mechanistic investigations based on a combination of experimental and computational methods suggested that C?CF3 bond formation was enabled by radical–polar crossover and ionic coupling between the resulting carbocation intermediate and the anionic CF3 source. The methylene-selective reaction can be applied to the direct, late-stage trifluoromethylation of natural products and bioactive molecules.

Catalytic asymmetric hydrogenation of α-CF3- or β-CF3-Substituted acrylic acids using Rhodium(I) complexes with a combination of chiral and achiral ligands

Only the mixture works! Acrylic acid derivatives with CF3 substituents in α or β position were efficiently hydrogenated in the presence of a RhI complex with a chiral secondary phosphine oxide (SPO; see scheme) and an achiral Ph3P as ligands. The corresponding propanoic acid derivatives were obtained with generally high conversion (>99 %) and high enantioselectivity (92->99 %). Copyright

When is a trifluoromethyl group more lipophilic than a methyl group? Partition coefficients and selected chemical shifts of aliphatic alcohols and trifluoroalcohols

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