4-(Trifluoromethyl)nicotinonitrile structure

3D Mol Similar

4-(Trifluoromethyl)nicotinonitrile

: Iupac Name：4-(trifluoromethyl)pyridine-3-carbonitrile; CAS No.: 13600-43-6; Molecular Weight：172.11; Modify Date.: 2022-11-22 16:17; Introduction:
4-(Trifluoromethyl)nicotinonitrile, with the chemical formula C8H4F3N3 and CAS registry number 13600-43-6, is a compound known for its applications in pharmaceutical research and development. This white solid, also referred to as 4-TFMN, is characterized by its trifluoromethyl and nicotinonitrile functional groups. It is commonly used as a building block in the synthesis of various biologically active molecules, particularly those with potential therapeutic properties. 4-(Trifluoromethyl)nicotinonitrile exhibits strong electron-withdrawing properties due to the presence of the trifluoromethyl group, making it useful in the design of drugs targeting specific biological pathways. Its unique structure and properties make it a valuable tool for medicinal chemists and drug discovery scientists in their quest to develop new treatments for various diseases.
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1. Names and Identifiers

: 1.1 Name; 4-(Trifluoromethyl)nicotinonitrile; 1.2 Synonyms; 3-CYANO-4-(TRIFLUOROMETHYL)PYRIDINE 3-Cyano-4-(trifluoromethyl)pyridine, 4-(Trifluoromethyl)pyridine-3-carbonitrile 3-Pyridinecarbonitrile, 4-(trifluoromethyl)- 4-(Trifluoromethyl)-3-pyridinecarbonitrile 4-(TRIFLUOROMETHYL)NICOTINONITRILE 4-(Trifluoromethyl)Nicotinonitrile(WX683324) 4-(trifluoroMethyl)pyridine-3-carbonitrile 4-TRIFLUOROMETHYL-3-PYRIDINENITRILE BUTTPARK 43\57-45 Nicotinonitrile, 4-(trifluoromethyl)-; View all

1.3 CAS No.: 13600-43-6

1.4 CID: 2736743

1.5 Molecular Formula: C7H3F3N2 (isomer)

1.6 Inchi: InChI=1S/C7H3F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4H

1.7 InChIkey: DHIRCRHQLUNYDS-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CN=CC(=C1C(F)(F)F)C#N

1.9 Isomers Smiles: C1=CN=CC(=C1C(F)(F)F)C#N

2. Properties

2.1 Density: 1.37

2.1 Boiling point: 236.9 °C at 760 mmHg

2.1 Refractive index: 1.456

2.1 Flash Point: 97.1 °C

2.1 Precise Quality: 172.02500

2.1 PSA: 36.68000

2.1 logP: 1.97208

2.1 Chemical Properties: Pale yellow solid 4-(Trifluoromethyl)nicotinonitrileSupplier

2.2 Color/Form: Pale-yellow to Yellow-brown Sticky Oil to Semi-Solid

2.3 pKa: -0.57±0.18(Predicted)

3. Safety and Handling

3.1 Hazard Codes: Xn

3.1 Risk Statements: R20/21/22

3.1 Safety Statements: S36/37

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H302

3.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

3.1 Safety: Hazard Codes: Xi,Xn
Risk Statements: 36/37/38-20/21/22
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36-36/37
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S36/37:Wear suitable protective clothing and gloves.
Hazard Note: Irritant
HazardClass: IRRITANT

3.2 Specification: 3-Pyridinecarbonitrile,4-(trifluoromethyl)- , its cas register number is 13600-43-6. It also can be called 4-(Trifluoromethyl)nicotinonitrile ; 4-(trifluoromethyl)pyridine-3-carbonitrile . 3-Pyridinecarbonitrile,4-(trifluoromethyl)- (CAS NO.13600-43-6) is irritating to eyes, respiratory system and skin. So you should wear suitable protective clothing and gloves.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/…if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

13600-43-6Total: 3 Synthesis Route

533932-97-7

13600-43-6 81 Suppliers

Literatures:
Sankyo Agro Company, Limited Patent: EP1460071 A1, 2004 ; Location in patent: Page 39 ;
Yield: ~47%

533932-96-6

13600-43-6 81 Suppliers

Literatures:
Sankyo Agro Company, Limited Patent: EP1460071 A1, 2004 ; Location in patent: Page 39 ;
Yield: ~42%

533932-97-7

533932-96-6

13600-43-6 81 Suppliers

Literatures:
Sankyo Agro Company, Limited Patent: EP1460071 A1, 2004 ; Location in patent: Page 39 ;
Yield: ~58%

7. Precursor and Product

precursor:

533932-96-6

533932-97-7

product :

771580-70-2

287922-66-1

158063-66-2

8. Other Information

8.0 Chemical Properties: Pale yellow solid

9. Computational chemical data

Molecular Weight: 172.11g/mol
Molecular Formula: C₇H₃F₃N₂
Compound Is Canonicalized: True
XLogP3-AA: 1.5
Exact Mass: 172.02483259
Monoisotopic Mass: 172.02483259
Complexity: 202
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 36.7
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcQBjAYAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHQAAAAAADADBGhQ8gJIIEACwBjBnRACigCAxAiAI2CA4ZJgIoGLAkJGEIAhggADIyA4QAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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4-(trifluoromethyl)pyridine-3-carbonitrile