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2,4-Dichloro-3-cyano-5-fluorobenzoic acid - 98%, high purity , CAS No.117528-58-2

COA

Grade & Purity:

≥98%

Cas Number: 117528-58-2
Molecular Weight: 234.01
PubChem CID: 10900541
PubChem SID: 488196905

In stock

Item Number

D189902

Grouped product items
SKU	Size	Availability	Price
D189902-100mg	100mg	7	$67.90
D189902-1g	1g	6	$300.90
D189902-250mg	250mg	7	$134.90
D189902-5g	5g	5	$1,000.90

Basic Description

Synonyms	2,4-Dichloro-3-cyano-5-fluorobenzoic acid \| 117528-58-2 \| 3-cyano-2,4-dichloro-5-fluorobenzoic acid \| MFCD18801150 \| C8H2Cl2FNO2 \| Benzoic acid, 2,4-dichloro-3-cyano-5-fluoro- \| SCHEMBL5361238 \| DTXSID10447725 \| PAJAHSZQWFSIFX-UHFFFAOYSA-N \| AKOS016005416 \| DS-2449 \| SY111721 \|
Specifications & Purity	≥98%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Benzoic acids
        Level6 Dichlorobenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Benzoic acids
Direct Parent	Dichlorobenzoic acids
Alternative Parents	2-halobenzoic acids 3-halobenzoic acids 4-halobenzoic acids Halobenzoic acids 1-carboxy-2-haloaromatic compounds Benzonitriles Benzoyl derivatives Dichlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Nitriles Organic oxides Organooxygen compounds Organochlorides Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	2,4-dichlorobenzoic acid - 2-halobenzoic acid or derivatives - Halobenzoic acid - 4-halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzonitrile - Benzoyl - 1,3-dichlorobenzene - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Aryl chloride - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Nitrile - Carbonitrile - Organonitrogen compound - Organic oxide - Cyanide - Organohalogen compound - Organochloride - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated 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	488196905
IUPAC Name	2,4-dichloro-3-cyano-5-fluorobenzoic acid
INCHI	InChI=1S/C8H2Cl2FNO2/c9-6-3(8(13)14)1-5(11)7(10)4(6)2-12/h1H,(H,13,14)
InChIKey	PAJAHSZQWFSIFX-UHFFFAOYSA-N
Smiles	C1=C(C(=C(C(=C1F)Cl)C#N)Cl)C(=O)O
Isomeric SMILES	C1=C(C(=C(C(=C1F)Cl)C#N)Cl)C(=O)O
Molecular Weight	234.01
Reaxy-Rn	13676968
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13676968&ln=

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

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Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
D2312956	Certificate of Analysis	Mar 03, 2023	D189902
D2312931	Certificate of Analysis	Mar 03, 2023	D189902
D2312967	Certificate of Analysis	Mar 03, 2023	D189902
D2313033	Certificate of Analysis	Mar 03, 2023	D189902
D2313047	Certificate of Analysis	Mar 03, 2023	D189902
D2312996	Certificate of Analysis	Mar 03, 2023	D189902
D2312957	Certificate of Analysis	Mar 03, 2023	D189902
D2312992	Certificate of Analysis	Mar 03, 2023	D189902

Chemical and Physical Properties

Molecular Weight	234.010 g/mol
XLogP3	2.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	232.945 Da
Monoisotopic Mass	232.945 Da
Topological Polar Surface Area	61.100 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	290.000
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

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