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Bromoxynil-octanoate - analytical standard, high purity , CAS No.1689-99-2

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Bromoxynil-octanoate - analytical standard, high purity , CAS No.1689-99-2

1 Citations

COA

Grade & Purity:

analytical standard

Cas Number: 1689-99-2
Molecular Weight: 403.11
Beilstein Registry Number: 2756636
EC Number: 216-885-3
MDL number: MFCD00055484
PubChem CID: 15533

In stock

Item Number

B114879

Grouped product items
SKU	Size	Availability	Price	Qty
B114879-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,274.90

Basic Description

Synonyms	UNII-9HL5XAW9SK \| Bromoxynil octanoate [ISO] \| NCGC00258621-01 \| AKOS016015121 \| 3,5-Dibromo-4-hydroxybenzonitrile octanoate \| 4-Cyano-2,6-dibromophenyl octanoate \| Caswell No. 119A \| NCGC00163996-02 \| DTXSID7023932 \| Bromoxynil octanoate \| EINECS 216-885
Specifications & Purity	analytical standard
Shipped In	Normal
Grade	analytical standard

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenol esters

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol esters
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol esters
Alternative Parents	Phenoxy compounds Benzonitriles Fatty acid esters Bromobenzenes Aryl bromides Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenol ester - Phenoxy compound - Benzonitrile - Bromobenzene - Fatty acid ester - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(2,6-dibromo-4-cyanophenyl) octanoate
INCHI	InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
InChIKey	DQKWXTIYGWPGOO-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br
Isomeric SMILES	CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br
WGK Germany	3
RTECS	DI3325000
UN Number	2588
Packing Group	I
Molecular Weight	403.11
Beilstein	2756636
Reaxy-Rn	2756636
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2756636&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	45-46°C
Molecular Weight	403.110 g/mol
XLogP3	5.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	402.961 Da
Monoisotopic Mass	400.963 Da
Topological Polar Surface Area	50.100 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	341.000
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

How to Cite Aladdin Scientific Products?

1. Baoqiang Hao, Yang Guo, Xueling Bai, Renyuan Zhang, Xiaoqing Li, Jing Li. (2024) Direct conversion of cyano group to cyanogen chloride and dichloroacetonitrile in the UV/chlorine process. CHEMICAL ENGINEERING JOURNAL, 481 (148353).

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