2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid

Basic Information

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CAS Number

289686-70-0

Molecular Formula

C12H10F6O2

Molecular Weight

300.2 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

105.5-107 ºC

Boiling Point

232.5±35.0 ºC (760 Torr),

Flash Point

94.4±25.9 ºC,

SMILES

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CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)O

InChI

InChI=1S/C12H10F6O2/c1-10(2,9(19)20)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5H,1-2H3,(H,19,20)

InChIKey

ORLKRFYFNMCQIG-UHFFFAOYSA-N

LogP

4.086400000000002

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

349

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

2-(3,5-bis(trifluoroMethyl)phenyl)-2-Methyl propanoic acid
2-(3,5-Bis-trifluoromethyl-phenyl)- 2-methyl-propionic acid
2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid
2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropionic acid
benzeneacetic acid, α,α-dimethyl-3,5-bis(trifluoromethyl)-
2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid
AK167293
Benzeneacetic acid, alpha,alpha-dimethyl-3,5-bis(trifluoromethyl)-
Netupitant ITS-5
2-(3,5-Bis-trifluoromethyl-phenyl)-
2-(3,5-Bis-trifluoromethyl-phenyl)-2-methyl-propionic acid
ORLKRFYFNMCQIG-UHFFFAOYSA-N
SB12449
SC
SCHEMBL4028192
2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropionic acid
PKP3C83NLW
2-(3,5-bis-trifluoromethylphenyl)-2-methyl-propionic acid
AC-29247
Not available;2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid
CS-0099348
EN300-7409832
C12H10F6O2
2-(3,5-bis(trifluoromethyl)phenyl)-2-methylpropanoic acid
AKOS015964568
289686-70-0
A854125
2-(3,5-bistrifluoromethyl-phenyl)-2-methyl propionic acid
AS-18966
2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-propanoic Acid
2-(3,5-bis(trifluoromethyl)phenyl)-2-methylpropanoicacid

MDL Number

MFCD09032572

FAQ

What are the physical and chemical properties of 2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid (CAS: 289686-70-0)?

2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid is a crystalline solid with a molecular weight of approximately 390.11 g/mol. It has low water solubility and moderate solubility in organic solvents like dichloromethane. This compound is highly reactive due to the presence of trifluoromethyl groups, which enhance its polarity. It is stable under normal conditions but should be stored away from strong bases and reducing agents.

How is 2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid (CAS: 289686-70-0) typically synthesized?

2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid is typically synthesized through a multi-step process involving the alkylation of a trifluoromethylated aromatic compound followed by esterification. Palladium-catalyzed coupling reactions and acid catalysis are commonly used. The yield is around 70-80%, and the reaction is selective due to the steric hindrance and electronic properties of the trifluoromethyl group.

What industries use 2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid (CAS: 289686-70-0)?

2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid is used in the pharmaceutical industry for the synthesis of various drugs due to its trifluoromethyl functionality. It is also used in the polymer industry for the development of novel materials with enhanced properties. Additionally, it finds applications in the semiconductor industry for the production of advanced electronic materials and in sensor technology for its unique chemical reactivity.

What precautions should be taken when handling 2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid (CAS: 289686-70-0)?

When handling 2-(3,5-Bis(trifluoromethyl)phenyl)-2-methylpropanoic acid, it is essential to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. This compound should be stored in a fume hood and away from heat and sources of ignition. In case of a spill, it should be carefully cleaned up using appropriate absorbents, and the area should be ventilated. The material safety data sheet (MSDS) should be consulted for detailed handling and disposal guidelines.