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

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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)

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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

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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.

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N-Bromosuccinimide Price

Sigma-Aldrich

Product number: 124826
Product name: 4-Cyanobenzoyl chloride
Purity: 98%
Packaging: 1g
Price: $27.8
Updated: 2025/07/31

Sigma-Aldrich

Product number: 124826
Product name: 4-Cyanobenzoyl chloride
Purity: 98%
Packaging: 5g
Price: $54.6
Updated: 2025/07/31

TCI Chemical

Product number: C1182
Product name: 4-Cyanobenzoyl Chloride
Purity: >98.0%(GC)(T)
Packaging: 5g
Price: $87
Updated: 2025/07/31

TCI Chemical

Product number: C1182
Product name: 4-Cyanobenzoyl Chloride
Purity: >98.0%(GC)(T)
Packaging: 25g
Price: $286
Updated: 2025/07/31

Sigma-Aldrich

Product number: 124826
Product name: 4-Cyanobenzoyl chloride
Purity: 98%
Packaging: 25g
Price: $151
Updated: 2025/07/31

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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

N,N-Dimethylformamide Dichloromethane 4-Cyanobenzoic acid Oxalyl chloride

Preparation Products

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4-Cyanobenzoyl chloride Suppliers

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View Lastest Price from 4-Cyanobenzoyl chloride manufacturers

Henan Aochuang Chemical Co.,Ltd.

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

Hebei Yanxi Chemical Co., Ltd.

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

Henan Fengda Chemical Co., Ltd

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

6068-72-0, 4-Cyanobenzoyl chlorideRelated Search:

Choline chloride Ammonium chloride Sulfuryl chloride o-Toluoyl chloride 2,4,6-Trimethylbenzoyl chloride alpha,alpha,alpha-Trifluoro-o-toluoyl chloride Sodium chloride Benzoyl chloride 4-(Chloromethyl)benzoyl chloride 2-Fluorobenzoyl chloride Ferric chloride Calcium chloride ETHYL 2-CYANOACRYLATE p-Toluoyl chloride 4-Cyanobenzoic acid Polyvinyl chloride Potassium chloride 4-tert-Butylbenzoyl chloride

4-CYANOBENZOYL CHLORIDE

LABOTEST-BB LTBB000677

P-CYANOBENZOYL CHLORIDE

4-Cyanocbenzoyl chloride

4-Cyanobenzoyl chloride 98%

4-Cyanobenzoyl chloride ,97%

4-cyanobenzoic chloride

4-Cyanobenzenecarbonyl chloride

4-Cyanobenzoyl chloride,98%

4-Cyanobenzoyl chloride, 98% 25GR

4-Cyanobenzoyl chloride, 98% 5GR

2-(dimethylamino)-3,4,5-trimethoxybenzoic acid 2-phenylbutyl ester

4-(Chlorocarbonyl)benzonitrile

4-Cyanbenzoesαurechlorid

4-Cyanobenzoicacidchloride

Benzoylchloride,4-cyano-

Benzoylchloride,p-cyano-

cyanobenzoylchloride

4-Cyan-benzoic acid chloride

4-Cyanobenzoyl chloride, 97%, for synthesis

4-Cyanobenzoyl Chloride &gt

SKL1277

6068-72-0

C8H4ClNO

C8H4NOCl

Carbonyl Compounds

Building Blocks

Enantiomer Excess & Absolute Conefiguration Determination

Exciton Chirality CD Method (for Hydroxyl Groups)

Benzonitriles (Building Blocks for Liquid Crystals)

Building Blocks for Liquid Crystals

Absolute Conefiguration Determination (Exciton Chirality CD Method)

ACID CHLORIDE

Acid Halides

Organic Building Blocks

Absolute Configuration Determination (Exciton Chirality CD Method)

Analytical Chemistry

Benzonitriles (Building Blocks for Liquid Crystals)

Building Blocks for Liquid Crystals

Enantiomer Excess & Absolute Configuration Determination

Exciton Chirality CD Method (for Hydroxyl Groups)

Functional Materials

Acid Halides

Carbonyl Compounds

Organic Building Blocks

Aromatic Halides (substituted)