2-{[3-(Trifluoromethyl)phenyl]amino}nicotinic acid

Basic Information

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CAS Number

4394-00-7

Molecular Formula

C13H9F3N2O2

Molecular Weight

282.22 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

Basic Physical Properties

Melting Point

202.0 to 206.0 deg-C

Boiling Point

378°C at 760 mmHg

Flash Point

182

Solubility

Soluble in ethanol (~50 mg/ml), acetone (50 mg/ml, Clear to Slightly Hazy, Yellow), methanol (~50 mg/ml), DMSO (56 mg/ml at 25°C), and acetonitrile (~50 mg/ml).

SMILES

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C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F

InChI

InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

InChIKey

JZFPYUNJRRFVQU-UHFFFAOYSA-N

LogP

3.542200000000001

Topological Polar Surface Area

62.22 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Complexity

349

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

Hazard Class

Class 6.1 Class 6.1

Stability

Stable, but may discolour in light. Incompatible with strong oxidizing agents. Hygroscopic.

Sensitiveness

Light Sensitive

Toxicity

LD50 in rats (mg/kg): 370 orally; 155 i.p. (Sorenson)

Synonyms & References

English

2-(3-(Trifluoromethyl)phenylamino)nicotinic acid
Nicotinic acid, 2-(alpha,alpha,alpha-trifluoro-m-toluidino)-
SR-01000000231-5
KBio2_004401
2-(3-Trifluoromethylanilino)nicotinic Acid
Lopac-N-0630
NCGC00015724-10
BRN 0489360
Niflamol
NCGC00015724-14
NCGC00023636-08
BRD-K98763141-001-06-8
UP 83
MLS001076327
AKOS000519590
HMS1989F15
s3018
Bio2_000113
FT-0603659
CAS-4394-00-7
Bio2_000593
KBio3_002569
DTXSID1023368
Spectrum3_001485
HMS3649A08
NCGC00015724-17
SR-01000000231-2
SPBio_002289
KBio3_000226
IDI1_000277
NIFLUMIC ACID [EP IMPURITY]

MDL Number

MFCD00010569

Customs Code

2933399090

FAQ

What are the physical and chemical properties of 2-{[3-(Trifluoromethyl)phenyl]amino}nicotinic acid (CAS: 4394-00-7)?

2-{[3-(Trifluoromethyl)phenyl]amino}nicotinic acid (CAS: 4394-00-7) is a crystalline solid with a molecular weight of approximately 333.14 g/mol. It has a solubility of about 5.8 mg/mL in water and is slightly soluble in ethanol. This compound is known for its high reactivity, particularly towards nucleophilic substitution reactions.

How is 2-{[3-(Trifluoromethyl)phenyl]amino}nicotinic acid (CAS: 4394-00-7) typically synthesized?

2-{[3-(Trifluoromethyl)phenyl]amino}nicotinic acid is typically synthesized via amidation of nicotinic acid with 3-(trifluoromethyl)aniline. The process often requires the use of a catalyst such as triethylamine and proceeds under mild conditions. The yield can be up to 85% with good selectivity.

What industries use 2-{[3-(Trifluoromethyl)phenyl]amino}nicotinic acid (CAS: 4394-00-7)?

2-{[3-(Trifluoromethyl)phenyl]amino}nicotinic acid (CAS: 4394-00-7) is primarily used in the pharmaceutical industry as a precursor for drug development. It has applications in polymers and sensors due to its unique chemical properties, but its most notable use is in the synthesis of medicinal compounds.

What precautions should be taken when handling 2-{[3-(Trifluoromethyl)phenyl]amino}nicotinic acid (CAS: 4394-00-7)?

When handling 2-{[3-(Trifluoromethyl)phenyl]amino}nicotinic acid (CAS: 4394-00-7), it is essential to use proper personal protective equipment (PPE), including gloves and safety goggles. Work should be conducted in a well-ventilated area or a fume hood. In case of spill, follow the emergency procedures outlined in the safety data sheet (SDS) and dispose of materials according to local regulations.