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4-Cyanobenzoyl Chloride - >98.0%(GC), high purity , CAS No.6068-72-0

1 Citations

COA

Grade & Purity:

≥98%(GC)

Cas Number: 6068-72-0
Molecular Weight: 165.58
Beilstein Registry Number: 386729
MDL number: MFCD00001822
PubChem CID: 80172
PubChem SID: 488185824

In stock

Item Number

C153684

Grouped product items
SKU	Size	Availability	Price
C153684-1g	1g	4	$19.90
C153684-5g	5g	4	$73.90
C153684-10g	10g	2	$131.90
C153684-25g	25g	3	$296.90
C153684-100g	100g	2	$1,066.90

View related series

Carbonyl compound (2335) Spectroscopic reagent (233)

Basic Description

Synonyms	4-cyanobenzoic acid chloride \| Benzoyl chloride, 4-cyano- \| NSC80096 \| EINECS 228-005-5 \| EN300-1262985 \| Q27253923 \| 2UC22J7S82 \| F16199 \| UNII-2577FDE7A8 \| MFCD00001822 \| AKOS008901131 \| FT-0618300 \| 4-Cyanobenzoyl chloride, 98% \| USEDMAWWQDFMFY-UHFFFAO
Specifications & Purity	≥98%(GC)
Storage Temp	Argon charged
Shipped In	Normal
Product 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. 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

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids and derivatives
Alternative Parents	Benzoyl derivatives Benzonitriles Nitriles Acyl chlorides Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid or derivatives - Benzonitrile - Benzoyl - Acyl chloride - Acyl halide - Carbonitrile - Nitrile - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	488185824
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488185824
IUPAC Name	4-cyanobenzoyl chloride
INCHI	InChI=1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H
InChIKey	USEDMAWWQDFMFY-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C#N)C(=O)Cl
Isomeric SMILES	C1=CC(=CC=C1C#N)C(=O)Cl
WGK Germany	3
Molecular Weight	165.58
Beilstein	386729
Reaxy-Rn	386729
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386729&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

19 results found

Lot Number	Certificate Type	Date	Item
D1727031	Certificate of Analysis	Nov 04, 2024	C153684
K2009216	Certificate of Analysis	Oct 12, 2024	C153684
K2009218	Certificate of Analysis	Oct 10, 2024	C153684
K2009217	Certificate of Analysis	Oct 10, 2024	C153684
C1918130	Certificate of Analysis	Jan 11, 2023	C153684
B2303166	Certificate of Analysis	Oct 11, 2022	C153684
B2303171	Certificate of Analysis	Oct 11, 2022	C153684
B2303162	Certificate of Analysis	Oct 11, 2022	C153684
B2303170	Certificate of Analysis	Oct 11, 2022	C153684
B2303163	Certificate of Analysis	Oct 11, 2022	C153684
B2303164	Certificate of Analysis	Oct 11, 2022	C153684
B2303159	Certificate of Analysis	Oct 11, 2022	C153684
B2303113	Certificate of Analysis	Oct 11, 2022	C153684
B2303160	Certificate of Analysis	Oct 11, 2022	C153684
B2303161	Certificate of Analysis	Oct 11, 2022	C153684
B2226429	Certificate of Analysis	Dec 24, 2021	C153684
B2226446	Certificate of Analysis	Dec 24, 2021	C153684
B2226428	Certificate of Analysis	Dec 24, 2021	C153684
B2226443	Certificate of Analysis	Dec 24, 2021	C153684

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Chemical and Physical Properties

Solubility	Reacts with water.
Sensitivity	Hygroscopic
Boil Point(°C)	110°C/2mmHg(lit.)
Melt Point(°C)	70 °C
Molecular Weight	165.570 g/mol
XLogP3	2.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	164.998 Da
Monoisotopic Mass	164.998 Da
Topological Polar Surface Area	40.900 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	197.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Citations of This Product

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