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Sigma-Aldrich

4-Acetylbenzonitrile

greener alternative

99%

Synonym(s):

4′-Cyanoacetophenone

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About This Item

Linear Formula:
CH3COC6H4CN
CAS Number:
1443-80-7
Molecular Weight:
145.16
Beilstein/REAXYS Number:
1932887
EC Number:
215-885-0
MDL number:
MFCD00001825
UNSPSC Code:
12352100
PubChem Substance ID:
24849437
NACRES:
NA.22

assay

99%

form

solid

greener alternative product score

old score: 18
new score: 3
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greener alternative product characteristics

Atom Economy
Design for Energy Efficiency
Use of Renewable Feedstocks
Inherently Safer Chemistry for Accident Prevention
Learn more about the Principles of Green Chemistry.

sustainability

Greener Alternative Product

mp

56-59 °C (lit.)

greener alternative category

, Re-engineered

SMILES string

CC(=O)c1ccc(cc1)C#N

InChI

1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3

InChI key

NLPHXWGWBKZSJC-UHFFFAOYSA-N

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General description

The relaxation-assisted two-dimensional infrared (RA 2DIR) spectroscopy of 4-acetylbenzonitrile was analyzed.
We are committed to bringing you Greener Alternative Products, which adhere to one of the four categories of Greener Alternatives . This product belongs to category of Re-engineered products, showing key improvements in Green Chemistry Principles “Atom economy”, “Design for Energy Efficiency”, “Use of Renewable Feedstock” and “Inherently Safer Chemistry for Accident Prevention”. Click here to view its DOZN scorecard.

Application

4-Acetylbenzonitrile was used in the synthesis of imidazole derivatives.

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GHS07

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Warning

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Oral

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

ppe

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Dmitry V Kurochkin et al.
Proceedings of the National Academy of Sciences of the United States of America, 104(36), 14209-14214 (2007-06-15)
A method of two-dimensional infrared (2D IR) spectroscopy called relaxation-assisted 2D IR (RA 2DIR) is proposed that utilizes vibrational energy relaxation transport in molecules to enhance cross-peak amplitudes. This method substantially increases the range of distances accessible by 2D IR
Sham M Sondhi et al.
Medicinal chemistry (Shariqah (United Arab Emirates)), 4(2), 146-154 (2008-03-14)
A series of thiophene derivatives 1a-d & 2a-c were synthesized by condensation of 5-nitro-2-thiophene carboxaldehyde with mono and diamines respectively. Various imidazole derivatives 3a-c were obtained by condensing 4-(2-ethylamino)-1H-imidazole with 4-acetylpyridine, 2-acetylpyridine and 4-acetylbenzonitrile respectively. Pyridine derivatives 4a-e were synthesized
Koji Uwai et al.
Bioorganic & medicinal chemistry, 16(3), 1084-1089 (2007-11-17)
Stereoselective reductive metabolism of various p-substituted acetophenone derivatives was studied using isolated rat liver 3alpha-hydroxysteroid dehydrogenase (3alpha-HSD). Kinetic experiments were performed and analyzed by measuring the products by HPLC using a chiral column. The results demonstrated that the presence of

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