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3441-01-8

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3441-01-8 Usage

General Description

3-Cyano-Benzamide, also known as Benzoic acid, 3-cyanamide, is a chemical compound with the molecular formula C8H6N2O. It is an aromatic amide featuring a benzene ring attached to an amide group, with the amide group attached to a cyano group. This chemical is usually used in various scientific and industrial applications such as in the synthesis of other organic compounds. 3-Cyano-Benzamide is solid at room temperature and it is stable under normal temperatures and pressures. However, it may pose risks upon ingestion, inhalation, or skin contact, so proper handling and storage are required.

Check Digit Verification of cas no

The CAS Registry Mumber 3441-01-8 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 3,4,4 and 1 respectively; the second part has 2 digits, 0 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 3441-01:
(6*3)+(5*4)+(4*4)+(3*1)+(2*0)+(1*1)=58
58 % 10 = 8
So 3441-01-8 is a valid CAS Registry Number.
InChI:InChI=1/C8H6N2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H2,10,11)

3441-01-8SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-cyanobenzamide

1.2 Other means of identification

Product number -
Other names 3-amidobenzonitrile

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:3441-01-8 SDS

3441-01-8Relevant articles and documents

From 1,3-dicyanobenzene to 3-cyanobenzamide - Its molecular structure in the gas-phase and in the crystal

Janczak, Jan,Kubiak, Ryszard

, p. 13 - 21 (2003)

The crystals of 3-cyanobenzamide have been obtained in the reaction of MgPcH2O with 1,3-dicyanobenzene. 3-Cyanobenzamide crystallises in the P21/c space group of the monoclinic system with four molecules per unit cell. In the crystal, the 3-cyanobenzamide molecule is non-planar, the amide group is rotated by 21.8(1)° around the Car-Csp2 bond in relation to the phenyl ring. Full optimised molecular orbital calculations performed on the isolated 3-cyanobenzamide molecule have shown a similar conformation (the rotation angle equals to 22.46°). Two pairs of symmetric equivalent N-H?O and N-H?N hydrogen bonds with two neighbouring form pseudo one-dimensional chains interconnect each 3-cyanobenzamide molecule in the crystal. The chains of 3-cyanobenzamide molecules form a stacking structure with π?π interactions between the aromatic phenyl rings within the stacks. The molecular orbital calculations and conformational analysis have shown two equivalent pairs minimum of energy on the potential energy surface (PES) - one global, other local. During rotation of the amide group from 0 to 360° around the Car-Csp2 bond four rotation barriers are observed. The highest rotation barrier energy of 48.84 kJ mol-1 is compared to the hydrogen bond energy.

Visible light-mediated synthesis of amides from carboxylic acids and amine-boranes

Chen, Xuenian,Kang, Jia-Xin,Ma, Yan-Na,Miao, Yu-Qi

supporting information, p. 3595 - 3599 (2021/06/06)

Here, a photocatalytic deoxygenative amidation protocol using readily available amine-boranes and carboxylic acids is described. This approach features mild conditions, moderate-to-good yields, easy scale-up, and up to 62 examples of functionalized amides with diverse substituents. The synthetic robustness of this method was also demonstrated by its application in the late-stage functionalization of several pharmaceutical molecules.

One-Pot Anodic Conversion of Symmetrical Bisamides of Ethylene Diamine to Unsymmetrical gem-Bisamides of Methylene Diamine

Golub, Tatiana,Dou, Gui-Yuan,Zeng, Cheng-Chu,Becker, James Y.

supporting information, p. 7961 - 7964 (2019/10/11)

Symmetrical bisamides of ethylene diamine of type ArCONHCH2CH2NHCOAr undergo anodic C-C bond cleavage in acetonitrile-LiClO4 under controlled-potential electrolysis. The electrogenerated carbocation intermediates react with the solvent acetonitrile to afford unsymmetrical gem-bisamides of type ArCONHCH2NHCOMe in a one-pot reaction. The yields of the latter products are moderate (up to 60%). Other minor products involve two symmetrical gem-bisamides of type ArCONHCH2NHCOAr and MeCONHCH2NHCOMe and fragmentation products (e.g., ArCONHCHO, ArCONH2, and ArCN).

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