CAS 421-50-1|1,1,1-Trifluoropropan-2-one|1,1,1-Trifluoroacetone 98%|1,1,1-trifluoroacetone|1,1,1-trifluoropropan-2-one|1,1,1-trifluoropropan-2-one|1,1,1-trifluoroacetone|1,1,1-三氟丙酮|1,1,1-Trifluo...

Molecular Formula

C₃H₃F₃O

Molecular Mass

112.0505296

Exact Mass

112.01359938

InChI

InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3

InChIKey

FHUDAMLDXFJHJE-UHFFFAOYSA-N

Canonic Smiles

CC(=O)C(F)(F)F

Isomeric Smiles

FC(F)(F)C(=O)C

JChem

Acid pKa

13.285201

H Acceptors

H Donor

LogD (pH = 5.5)

1.2386085

LogD (pH = 7.4)

1.2386079

Log P

1.2386085

Molar Refractivity

17.205

Polarizability

6.2128572

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

9871

Synonyms

1,1,1-Trifluoropropan-2-one1,1,1-Trifluoroacetone 98%1,1,1-trifluoropropan-2-one1,1,1-trifluoroacetone1,1,1-三氟丙酮1,1,1-Trifluoro-2-propanone1,1,1-Trifluoroacetone

IUPAC Traditional name

1,1,1-trifluoroacetone

IUPAC name

1,1,1-trifluoropropan-2-one

MDL Number

MFCD00000423

Beilstein Number

1748614

Storage Warning

Extremely Flammable/Irritant/Lachrymatory/Keep Cold

GHS Pictograms

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

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

GHS Hazard statements

H224-H315-H319-H335

European Hazard Symbols

Highly flammable (F+)

Irritant (Xi)

GHS Signal Word

Danger

RID/ADR

UN 1993 3/PG 1

Storage Temperature

2-8°C

Packing Group

German water hazard class

MSDS Link

Download link

UN Number

1993

UN1993

Safety Statements

7/9-16-26-29-33-36

3/7-9-16-26-37

Personal Protective Equipment

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)

GHS Precautionary statements

P210-P261-P305+P351+P338

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

Risk Statements

12-36/37/38

Hazard Class

TSCA Listed

是

Physical Property

Product Information

No Data Available

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Apollo Scientific

PC7180

Cylinder-1/4" NPT connection

Sigma Aldrich

T62804

Application
Used in a synthesis of 2-trifluoromethyl-7-azaindoles starting with 2,6-dihalopyridines.1 The derived chiral imine was used to prepare enantiopure α-trifluoromethyl alanines and diamines via a Strecker reaction followed by either nitrile hydrolysis or reduction.2
Packaging
5, 25, 100 g in glass bottle

91680

Other Notes
Used to prepare the reactive oxidizing reagent methyl(trifluoromethyl)dioxirane, TFMD. The starting ketone has to be free of ethers1

No Data Available

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Academic Data

PubChem

9871

Synonyms

1,1,1-Trifluoropropan-2-one1,1,1-Trifluoroacetone 98%1,1,1-trifluoropropan-2-one1,1,1-trifluoroacetone1,1,1-三氟丙酮1,1,1-Trifluoro-2-propanone1,1,1-Trifluoroacetone

IUPAC Traditional name

1,1,1-trifluoroacetone

IUPAC name

1,1,1-trifluoropropan-2-one

MDL Number

MFCD00000423

Beilstein Number

1748614