4-Cyanobenzoyl chloride
- Product Name
- 4-Cyanobenzoyl chloride
- CAS No.
- 6068-72-0
- Chemical Name
- 4-Cyanobenzoyl chloride
- Synonyms
- SKL1277;cyanobenzoylchloride;LABOTEST-BB LTBB000677;4-cyanobenzoic chloride;4-CYANOBENZOYL CHLORIDE;P-CYANOBENZOYL CHLORIDE;4-Cyanocbenzoyl chloride;4-Cyanbenzoesαurechlorid;Benzoylchloride,4-cyano-;Benzoylchloride,p-cyano-
- CBNumber
- CB5443352
- Molecular Formula
- C8H4ClNO
- Formula Weight
- 165.58
- MOL File
- 6068-72-0.mol
4-Cyanobenzoyl chloride Property
- Melting point:
- 68-70 °C(lit.)
- Boiling point:
- 110 °C / 2mmHg
- Density
- 1.2744 (rough estimate)
- refractive index
- 1.5430 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Crystalline Powder
- color
- Almost white to beige
- Water Solubility
- Reacts with water.
- Sensitive
- Moisture Sensitive
- BRN
- 386729
- InChI
- InChI=1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H
- InChIKey
- USEDMAWWQDFMFY-UHFFFAOYSA-N
- SMILES
- C(Cl)(=O)C1=CC=C(C#N)C=C1
- CAS DataBase Reference
- 6068-72-0(CAS DataBase Reference)
Safety
- Hazard Codes
- C
- Risk Statements
- 34
- Safety Statements
- 26-36/37/39-45-24/25
- RIDADR
- UN 3261 8/PG 2
- WGK Germany
- 3
- F
- 10-21
- Hazard Note
- Irritant
- HazardClass
- 8
- PackingGroup
- II
- HS Code
- 29269090
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Danger
- Hazard statements
-
H314Causes severe skin burns and eye damage
- Precautionary statements
-
P260Do not breathe dust/fume/gas/mist/vapours/spray.
P280Wear protective gloves/protective clothing/eye protection/face protection.
P303+P361+P353IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P363Wash contaminated clothing before reuse.
N-Bromosuccinimide Price
- Product number
- 124826
- Product name
- 4-Cyanobenzoyl chloride
- Purity
- 98%
- Packaging
- 1g
- Price
- $27.8
- Updated
- 2025/07/31
- Product number
- 124826
- Product name
- 4-Cyanobenzoyl chloride
- Purity
- 98%
- Packaging
- 5g
- Price
- $54.6
- Updated
- 2025/07/31
- Product number
- C1182
- Product name
- 4-Cyanobenzoyl Chloride
- Purity
- >98.0%(GC)(T)
- Packaging
- 5g
- Price
- $87
- Updated
- 2025/07/31
- Product number
- C1182
- Product name
- 4-Cyanobenzoyl Chloride
- Purity
- >98.0%(GC)(T)
- Packaging
- 25g
- Price
- $286
- Updated
- 2025/07/31
- Product number
- 124826
- Product name
- 4-Cyanobenzoyl chloride
- Purity
- 98%
- Packaging
- 25g
- Price
- $151
- Updated
- 2025/07/31
4-Cyanobenzoyl chloride Chemical Properties,Usage,Production
Chemical Properties
almost white to beige crystalline powder
Uses
4-Cyanobenzoyl chloride has been used in the synthesis of new liquid crystalline heteroaromatic compounds containing the five-membered isoxazole, tetrazole and 1,2,4-oxadiazole rings. It has been used in the synthesis of substituted benzoate esters and to study their excited-state behavior.
Definition
ChEBI: 4-cyanobenzoyl chloride is an acyl chloride consisting of benzoyl chloride in which the hydrogen at position 4 is replaced by a cyano group. It is a nitrile, a member of benzenes and an acyl chloride. It is functionally related to a benzoyl chloride.
General Description
4-Cyanobenzoyl chloride participates in the benzylamine acylation of Argopore MB-CHO resin in the presence of pyridine and catalyst. It reacts with 4-hydroxy-2,2,6,6-tetramethyl-1-piperidinoxyl (4-hydroxy-TEMPO) in pyridine under nitrogen atmosphere to form 4-cyanobenzoyl-TEMPO.
Synthesis
619-65-8
6068-72-0
4-Cyanobenzoic acid (30.00 g, 203.90 mmol) was added to thionyl chloride (29.11 g, 244.68 mmol) in batches under magnetic stirring. Subsequently, three drops of N,N-dimethylformamide (DMF) were added to the reaction system as a catalyst. The reaction mixture was heated to reflux with continuous stirring for 1.5 h. The reaction process was monitored by thin layer chromatography (TLC). Upon completion of the reaction, the solution was distilled at 235 °C to afford the white solid product p-cyanobenzoyl chloride in 98% yield (5.50 g) with a melting point of 67.2-68.2 °C. The structure of the product was confirmed by the following characterization data: 1H NMR (600 MHz, DMSO-d6) δ 8.06 (d, J = 7.8 Hz, 2H), 7.96 (d, J = 7.8 Hz, 2H); 13C NMR (151 MHz, DMSO-d6) δ 165.9, 134.7, 132.6, 129.9, 118.1, 115.1; IR (KBr, νmax/cm-1)3101, 3051, 2229, 1772, 1739, 1597, 1401, 1287, 1211, 1167, 896, 851, 634; high-resolution mass spectrometry (HR-MS, ESI) m/z: [M + H]+ calculated value C8H4ClNO + H+ 166.0053, measured value 166.0054.
Purification Methods
If the IR shows the presence of OH, then treat it with SOCl2 boil for 1hour, evaporate and distil it in a vacuum. The distillate solidifies and can be recrystallised from pet ether. It is moisture sensitive and an IRRITANT. [Ashley et al. J Chem Soc 103 1942, Fison et al. J Org Chem 16 648 1951,[Beilstein 9 III 4255, 14 IV 3327.]
References
[1] Patent: US6433211, 2002, B1
[2] Journal of Chemical Research, 2015, vol. 39, # 9, p. 524 - 526
[3] Patent: US6433211, 2002, B1
[4] Patent: CN107226808, 2017, A. Location in patent: Paragraph 0280-0283
[5] Annali di Chimica (Rome, Italy), 1952, vol. 42, p. 94,101
4-Cyanobenzoyl chloride Preparation Products And Raw materials
Raw materials
Preparation Products
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View Lastest Price from 4-Cyanobenzoyl chloride manufacturers
- Product
- 4-Cyanobenzoyl chloride 6068-72-0
- Price
- US $0.00-0.00/kg
- Min. Order
- 1kg
- Purity
- 98%
- Supply Ability
- 1Ton
- Release date
- 2022-10-10
- Product
- 4-Cyanobenzoyl chloride 6068-72-0
- Price
- US $0.00/kg
- Min. Order
- 1kg
- Purity
- 98.00%
- Supply Ability
- 20tons
- Release date
- 2023-09-11
- Product
- 4-Cyanobenzoyl chloride 6068-72-0
- Price
- US $8.00-0.80/KG
- Min. Order
- 1KG
- Purity
- 99%
- Supply Ability
- g-kg-tons, free sample is available
- Release date
- 2024-01-22