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

CAS: 1689-99-2 Cat. No.: B114879 Molecular Weight: 403.11 Beilstein Registry Number: 2756636 EC Number: 216-885-3

GRADE & PURITY Analytical standard

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Bromoxynil octanoate is an herbicide widely applied to maize, is potentially toxic to both animals and humans.

Specifications

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br
• IUPAC Name: (2,6-dibromo-4-cyanophenyl) octanoate
• InChIKey: DQKWXTIYGWPGOO-UHFFFAOYSA-N
• 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
• 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=

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

Data sources

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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• 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 Ų
• 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

References

1. Baoqiang Hao, Yang Guo, Xueling Bai, Renyuan Zhang, Xiaoqing Li, Jing Li.  (2023)  Direct conversion of cyano group to cyanogen chloride and dichloroacetonitrile in the UV/chlorine process.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.148353]