4513-77-3

Basic information

• Product Name: 2-OXOCYCLOHEXANECARBONITRILE
• Synonyms: 2-OXOCYCLOHEXANECARBONITRILE;2-OXOCYCLOHEXANECARBONITRILE: 85-90%;2-ketocyclohexanecarbonitrile;2-oxocyclohexane-1-carbonitrile;1-Cyano-2-oxocyclohexane;Cyclohexanecarbonitrile, 2-oxo-;2-Cyanocyclohexanone;alpha-Cyanocyclohexanone
• CAS NO: 4513-77-3
• Molecular Formula: C₇H₉NO
• Molecular Weight: 123.15
• EINECS: 604-604-1
• Mol File: 4513-77-3.mol
• Article Data: 18

Chemical Properties

• Melting Point: 290°C
• Boiling Point: 150°C 20mm
• Flash Point: 117.6 °C
• Appearance: /
• Density: 1.05 g/cm³
• Vapor Pressure: 0.0067mmHg at 25°C
• Refractive Index: 1.465
• Storage Temp.: 2-8°C
• CAS DataBase Reference: 2-OXOCYCLOHEXANECARBONITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: 2-OXOCYCLOHEXANECARBONITRILE(4513-77-3)
• EPA Substance Registry System: 2-OXOCYCLOHEXANECARBONITRILE(4513-77-3)

Safety Data

• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• RIDADR: 3276
• HazardClass: IRRITANT
• Hazardous Substances Data: 4513-77-3(Hazardous Substances Data)

Usage

General Description

2-OXOCYCLOHEXANECARBONITRILE, also known as 2-oxocyclohexanecarbonitrile, is a chemical compound with the molecular formula C7H7NO. It is a white solid that is soluble in water and organic solvents. 2-OXOCYCLOHEXANECARBONITRILE is used in the synthesis of various pharmaceuticals and agrochemicals. It is also used as a reagent in organic chemistry reactions, particularly in the formation of cyclic compounds. 2-OXOCYCLOHEXANECARBONITRILE has potential applications in the fields of medicine, agriculture, and material science due to its versatile chemical properties. However, it is important to handle this compound with caution as it can be hazardous if not used properly.

InChI:InChI=1/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h6H,1-4H2

Upstream product

• 1125-99-1 1-(1-Cyclohexen-1-yl)pyrrolidine 
• 506-77-4 cyanogen chloride 
• 1193-63-1 Cyclohexanone-2-carbaldehyde 
• 151-50-8 potassium cyanide 
• 822-87-7 2-Chlorocyclohexanone 
• 5626-82-4 4,5,6,7-tetrahydro-benzo[d]isoxazole 
• 7429-37-0 trans-1,2-dibromocyclohexane 
• 143-33-9 sodium cyanide 
• 6651-36-1 1-(Trimethylsilyloxy)cyclohexene 
• 1056477-06-5 2-bromocyclohexanone 
• 10442-39-4 tetra-n-butylammonium cyanide 
• 108-94-1 cyclohexanone 
• 108-93-0 cyclohexanol 
• 2981-10-4 1-(cyclohex-1-en-1-yl)piperidine 

Downstream Products

• 111-16-0 heptanedioic acid 
• 57090-86-5 2-tert-Butylamino-1-cyclohexen-1-carbonitril 
• 87698-29-1 (Z)-1-(3-Ethoxy-2-propenyl)-2-oxocyclohexane-carbonitrile 
• 87698-28-0 (E)-1-(3-Ethoxy-2-propenyl)-2-oxocyclohexane-carbonitrile 
• 132680-44-5 (+/-)-2-oxo-1-(3-oxopentyl)cyclohexanecarbonitrile 
• 93257-15-9 Butyl 2-oxocyclohexyl ketone 
• 92857-29-9 opt.-inakt. 1-(2-Butyl-3-hydroxy-cyclohexyl)-pentan-1-on 
• 5670-51-9 (+/-)-1-methyl-2-oxo-1-cyclohexanecarbonitrile 
• 53586-94-0 1-Cyan-2-methoxy-cyclohexen 
• 63419-60-3 3-Amino-2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazole 
• 861316-16-7 2-amino-2-hydroxy-cyclohexanecarbonitrile 
• 335421-57-3 2-oxo-1-(3-oxobutyl)cyclohexanecarbonitrile 
• 351218-24-1 (1R,2R)-2-hydroxycylohexanecarbonitrile 
• 196801-10-2 cis-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile 

Relevant articles and documents

Synthesis and olfactory evaluation of (4afl*,8afl*)-1,1,8a- trimethyl- Decahydronaphthalen-4a-ol: A cis -decalol intersection structure of (-)-patchoulol and (5fl*,6S*)-1,1,6-trimethylspiro[4.5]decan-6-ol

Superposition analysis of (-)-patchoulol (1) and the spi- rocyclic patchouli odorant (5R*,6S*)-1,1,6-trmiethylspiro[4.5]de- can-6-ol (3) suggested the intersection structure (4a5*,8a5*)- 1,1,8a-trimethyldecahydronaphthalen-4a-ol (4) as potential patchouli

Generation and trapping of electron-deficient 1,2-cyclohexadienes. Unexpected hetero-Diels-Alder reactivity

Keto-substituted 1,2-cyclohexadienes were generated by base-mediated (KOt-Bu) elimination, and found to dimerize via an unprecedented formal hetero-Diels-Alder process, followed by hydration. These highly reactive cyclic allene intermediates were also tra

SUBSTITUTED IMIDAZOLIUM SULFURANES AND THEIR USE

The present invention refers to substituted imidazolium sulfuranes, the use thereof for the transfer of a -CN group or an alkyne group.

An Alternative to the Classical α-Arylation: The Transfer of an Intact 2-Iodoaryl from ArI(O2CCF3)2

The α-arylation of carbonyl compounds is generally accomplished under basic conditions, both under metal catalysis and via aryl transfer from the diaryl λ3-iodanes. Here, we describe an alternative metal-free α-arylation using ArI(O2CCF3)2 as the source of a 2-iodoaryl group. The reaction is applicable to activated ketones, such as α-cyanoketones, and works with substituted aryliodanes. This formal C-H functionalization reaction is thought to proceed through a [3,3] rearrangement of an iodonium enolate. The final α-(2-iodoaryl)ketones are versatile synthetic building blocks.