3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate

Basic Information

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CAS Number

66898-62-2

Molecular Formula

C21H13F3N2O4

Molecular Weight

414.34 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

166.0 to 170.0 deg-C

Boiling Point

[454]

Density

1.49

Flash Point

277.1°C

Refractive Index

1.625

SMILES

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C1=CC=C2C(=C1)C(OC2=O)OC(=O)C3=C(N=CC=C3)NC4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)

InChIKey

ANMLJLFWUCQGKZ-UHFFFAOYSA-N

LogP

4.870000000000002

Topological Polar Surface Area

77.52000000000001 Å²

Hydrogen Bond Donor/Acceptor

1 / 6

Complexity

644

Safety Information

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Hazard Statement

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

Toxicity

LD50 orally in rats: 12000 mg/kg (Los)

Synonyms & References

English

CAS-66898-62-2
UNII-JFK78S0U9S
BA7602-06; Somalgen
TALNIFLUMATE [WHO-DD]
MSI-1995
HMS3413D19
HMS3677D19
Somalgen
3-Phthalidyl ester of 2-((3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylic acid
Phthalidyl 2-(.alpha.,.alpha.,.alpha.-trifluoro-m-toluidino)nicotinate
D02701
2-[[3-(Trifluoromethyl)phenyl]amino]-1,3-dihydro-3-oxo-1-isobenzofuranyl 3-pyridinecarboxylic acid ester
2-(alpha,alpha,alpha-Trifluoro-m-toluidino)nicotinic acid phthalidyl ester
HY-103370
3-oxo-1,3-dihydroisobenzofuran-1-yl 2-(3-(trifluoromethyl)phenylamino)nicotinate
Talniflumatum [INN-Latin]
2-[3-(trifluoromethyl)anilino]-3-pyridinecarboxylic acid (3-oxo-1H-isobenzofuran-1-yl) ester
[(1R)-3-oxo-1H-2-benzofuran-1-yl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
Lomucin
BA 7602-06
3-Oxo-1,3-dihydroisobenzofuran-1-yl 2-((3-(trifluoromethyl)phenyl)amino)nicotinate
Somalgen (TN)
TALNIFLUMATE [MI]
JFK78S0U9S
2-(.alpha.,.alpha.,.alpha.-Trifluoro-m-toluidino)nicotinic acid phthalidyl ester
FT-0630769
Ba-7602-06
Phthalidyl 2-(alpha,alpha,alpha-trifluoro-m-toluidino)nicotinate
TALNIFLUMATE [USAN]
CHEBI:91991
3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 1,3-dihydro-3-oxo-1-isobenzofuranyl ester

MDL Number

MFCD00866135

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate (CAS: 66898-62-2)?

3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate is a crystalline solid with a molecular weight of approximately 497.38 g/mol. It is slightly soluble in common organic solvents like DMSO and methanol. The compound is reactive towards nucleophiles and can undergo various transformations. It exhibits good stability under neutral and basic conditions but is sensitive to strong acids.

How is 3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate (CAS: 66898-62-2) typically synthesized?

3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate is synthesized through a multi-step process involving the condensation of 3-(trifluoromethyl)aniline with 3-oxo-1,3-dihydro-2-benzofuran-1-carbaldehyde. The reaction typically requires the use of a catalyst like p-toluenesulfonic acid and is carried out in a polar aprotic solvent. The yield is usually around 70-80%.

What industries use 3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate (CAS: 66898-62-2)?

3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate is primarily used in the pharmaceutical and chemical industries. It serves as a precursor in the synthesis of various bioactive compounds and is also utilized in the development of new materials for sensors and semiconductors.

What precautions should be taken when handling 3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate (CAS: 66898-62-2)?

When handling 3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate, ensure the use of appropriate personal protective equipment (PPE) including gloves, goggles, and a lab coat. Conduct reactions in a well-ventilated fume hood to minimize exposure. Spills should be handled with caution by using absorbent materials and rinsing the area with water. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information.