Cas no 137218-25-8 (2-[2-(trifluoromethoxy)phenyl]acetonitrile)
2-[2-(trifluoromethoxy)phenyl]acetonitrile Chemical and Physical Properties
Names and Identifiers
-
- 2-(Trifluoromethoxy)phenylacetonitrile
- 2-Trifluoromethoxybenzyl Cyanide
- 1(2-(TRIFLUOROMETHOXY)PHENYL)ACETONITRILE
- 2-(2-(trifluoromethoxy)phenyl)acetonitrile
- 2-(trifluoromethoxy)Benzeneacetonitrile
- 2-(Trifluoromethoxy)benzyl cyanide
- 2-Triflnoromethoxybenzyl cyanide
- 2-[2-(trifluoromethoxy)phenyl]acetonitrile
- 2-trifluoromethoxybenzylcyanide
- Benzeneacetonitrile, 2-(trifluoromethoxy)-
- (2-trifluoromethoxy-phenyl)-acetonitrile
- 2-[2-(trifluoromethoxy)phenyl]ethanenitrile
- PubChem4217
- KSC52
- 2-(2-trifluoromethoxyphenyl)acetonitrile
- 2-(Trifluoromethoxy)phenylacetonitrile, 97%
- PS-8203
- A21910
- CK2054
- AKOS015853093
- AC-16918
- SCHEMBL625370
- T2365
- FT-0608948
- 137218-25-8
- SY009370
- DTXSID20380472
- J-006983
- 2-trifluoromethoxyphenylacetonitrile
- MFCD00236326
- AC-26153
- CS-0081169
- 4-trifluoromethylbenzyl cyanide
- DB-019554
-
- MDL: MFCD00236326
- Inchi: 1S/C9H6F3NO/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
- InChI Key: OIKWCWVMUBCXJM-UHFFFAOYSA-N
- SMILES: FC(OC1C=CC=CC=1CC#N)(F)F
Computed Properties
- Exact Mass: 201.04000
- Monoisotopic Mass: 201.04
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 230
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 2.8
- Topological Polar Surface Area: 33
Experimental Properties
- Color/Form: Colorless liquid
- Density: 1.28?g/mL?at 25?°C(lit.)
- Boiling Point: 222-223?°C(lit.)
- Flash Point: Degrees Fahrenheit:>230°F
Degrees Celsius:>110°C - Refractive Index: n20/D 1.449(lit.)
- PSA: 33.02000
- LogP: 2.65128
- Solubility: Insoluble in water
2-[2-(trifluoromethoxy)phenyl]acetonitrile Security Information
-
Symbol:
- Prompt:dangerous
- Hazard Statement: H301+H311+H331-H315-H319
- Warning Statement: P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
- Hazardous Material transportation number:3276
- WGK Germany:3
- Hazard Category Code: R20/21/22: harmful by inhalation, skin contact and accidental swallowing.
- Safety Instruction: S26-S36/37/39
-
Hazardous Material Identification:
- HazardClass:6.1
- PackingGroup:III
- Risk Phrases:R20/21/22; R36/38
- Packing Group:III
- Safety Term:6.1
2-[2-(trifluoromethoxy)phenyl]acetonitrile Customs Data
- HS CODE:2926909090
- Customs Data:
China Customs Code:
2926909090Overview:
2926909090 Other nitrile based compounds. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Summary:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%
2-[2-(trifluoromethoxy)phenyl]acetonitrile Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Fluorochem | 007984-1g |
2-(Trifluoromethoxy)phenylacetonitrile |
137218-25-8 | 98% | 1g |
£10.00 | 2022-03-01 | |
| Fluorochem | 007984-5g |
2-(Trifluoromethoxy)phenylacetonitrile |
137218-25-8 | 98% | 5g |
£15.00 | 2022-03-01 | |
| Fluorochem | 007984-25g |
2-(Trifluoromethoxy)phenylacetonitrile |
137218-25-8 | 98% | 25g |
£52.00 | 2022-03-01 | |
| Fluorochem | 007984-100g |
2-(Trifluoromethoxy)phenylacetonitrile |
137218-25-8 | 98% | 100g |
£155.00 | 2022-03-01 | |
| Fluorochem | 007984-500g |
2-(Trifluoromethoxy)phenylacetonitrile |
137218-25-8 | 98% | 500g |
£619.00 | 2022-03-01 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | T162196-25g |
2-[2-(trifluoromethoxy)phenyl]acetonitrile |
137218-25-8 | >95.0%(GC) | 25g |
¥1486.90 | 2023-08-31 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | T162196-1g |
2-[2-(trifluoromethoxy)phenyl]acetonitrile |
137218-25-8 | >95.0%(GC) | 1g |
¥149.90 | 2023-08-31 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | T162196-5G |
2-[2-(trifluoromethoxy)phenyl]acetonitrile |
137218-25-8 | >95.0%(GC) | 5g |
¥408.90 | 2023-08-31 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T33260-5g |
2-(Trifluoromethoxy)phenylacetonitrile |
137218-25-8 | 98% | 5g |
¥339.0 | 2023-09-06 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T33260-1g |
2-(Trifluoromethoxy)phenylacetonitrile |
137218-25-8 | 98% | 1g |
¥68.0 | 2023-09-06 |
2-[2-(trifluoromethoxy)phenyl]acetonitrile Related Literature
-
Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
-
A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
-
Jason Wan Lab Chip, 2020,20, 4528-4538
Additional information on 2-[2-(trifluoromethoxy)phenyl]acetonitrile
Professional Introduction to 2-[2-(trifluoromethoxy)phenyl]acetonitrile (CAS No. 137218-25-8)
2-[2-(trifluoromethoxy)phenyl]acetonitrile, with the CAS number 137218-25-8, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and medicinal research. This compound belongs to the class of nitrile derivatives and features a phenyl ring substituted with a trifluoromethoxy group, making it a versatile intermediate in the synthesis of various biologically active molecules.
The structural motif of 2-[2-(trifluoromethoxy)phenyl]acetonitrile incorporates a cyano group (-CN) attached to a benzene ring that is further functionalized with a trifluoromethoxy moiety. The presence of the trifluoromethoxy group introduces electron-withdrawing effects, which can modulate the reactivity and electronic properties of the aromatic system. This feature makes the compound particularly useful in designing molecules with enhanced binding affinity and metabolic stability, key criteria for drug development.
In recent years, there has been a surge in research focusing on fluorinated aromatic compounds due to their unique physicochemical properties. The introduction of fluorine atoms, especially in the form of trifluoromethoxy groups, has been shown to improve the pharmacokinetic profiles of drug candidates. For instance, fluorinated compounds often exhibit increased lipophilicity, reduced metabolic degradation, and improved oral bioavailability. These attributes are critical for developing drugs that can effectively reach their target sites in the body.
The utility of 2-[2-(trifluoromethoxy)phenyl]acetonitrile as a building block in medicinal chemistry has been highlighted in several cutting-edge studies. Researchers have leveraged this compound to synthesize novel inhibitors targeting various therapeutic pathways. One notable area of interest is its application in developing kinase inhibitors, which are crucial for treating cancers and inflammatory diseases. The electron-deficient nature of the trifluoromethoxy-substituted phenyl ring allows for strong interactions with biological targets, enhancing the efficacy of the resulting drug molecules.
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