Bromoxynil - Moligand™, ≥97% , CAS No.1689-84-5

CAS: 1689-84-5 Cat. No.: B141452 Fórmula: Br₂C₆H₂(OH)CN Peso molecular: 276.91 Beilstein Registry Number: 2364039 Número EC: 216-882-7

GRADE & PURITY Moligand™, ≥97%

Synonyms

CCRIS 2447 | DTXSID3022162 | M&B 10731 | M&B 10,064 | Tox21_301202 | Z57900367 | Brominal Triple | CHEBI:17192 | J46EK95K0P | NCGC00163844-04 | SCHEMBL19210 | AMY14593 | Q408345 | EN300-258708 | NCGC00163844-05 | S 2132 | Brittox | Brominal ME4 | 3,5-Dibr

Storage

Room temperature

Shipped In

FedEx DG Service

Descripción general

Bromoxynil is a foliar-applied contact herbicide,for post-emergence control of annual broad-leaved weeds in agriculture.Its mode of action involves the uncoupling of oxidative phosphorylation in plants and animals. It also inhibits photoreduction and photophosphorylation in chloroplasts.
Bromoxynil is a foliar-applied contact herbicide, for post-emergence control of annual broad-leaved weeds in agriculture.Its mode of action involves the uncoupling of oxidative phosphorylation in plants and animals. It also inhibits photoreduction and photophosphorylation in chloroplasts.

Specifications

Sinónimos

CCRIS 2447 | DTXSID3022162 | M&B 10731 | M&B 10,064 | Tox21_301202 | Z57900367 | Brominal Triple | CHEBI:17192 | J46EK95K0P | NCGC00163844-04 | SCHEMBL19210 | AMY14593 | Q408345 | EN300-258708 | NCGC00163844-05 | S 2132 | Brittox | Brominal ME4 | 3,5-Dibr

Especificaciones y pureza

Moligand™, ≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Grado

Moligand™

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504752673
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752673
• Sonrisas canónicas: C1=C(C=C(C(=C1Br)O)Br)C#N
• IUPAC Name: 3,5-dibromo-4-hydroxybenzonitrile
• InChIKey: UPMXNNIRAGDFEH-UHFFFAOYSA-N
• INCHI: 1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
• Isómeros SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N
• WGK Alemania: 3
• RTECS: DI3150000
• Número ONU: 2811
• Grupo de embalaje: I
• Peso molecular: 276.91
• Beilstein: 2364039
• Reaxy-Rn: 2364039
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2364039&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: O-bromophenols Bromobenzenes Aryl bromides Nitriles Organopnictogen compounds Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - 2-halophenol - 2-bromophenol - Bromobenzene - Halobenzene - Phenol - Aryl bromide - Aryl halide - Nitrile - Carbonitrile - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• External Descriptors: Nitrile herbicides

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

Objetivos asociados (humanos)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

Objetivos asociados (no humanos)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 189-191 °C
• Peso molecular: 276.910 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 276.856 Da
• Monoisotopic Mass: 274.858 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 176.000
• 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

Referencias

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]

2. Qian Yang, Yanjing Guo, He Wang, Zhi Luo, Ying Chen, Mengyun Jiang, Huan Lu, Bernal E. Valverde, Sheng Qiang, Reto Jörg Strasser, Shiguo Chen.  (2023)  Action of the fungal compound citrinin, a bioherbicide candidate, on photosystem II.  PEST MANAGEMENT SCIENCE,  80  (1): (133-148).  [PMID:37103431] [10.1002/ps.7513]

3. Yunhao Gao, Zhiyuan Zhou, Xi Chen, Yuyang Tian, Yan Li, Huachen Wang, Xuan Li, Xueyang Yu, Yongsong Cao.  (2021)  Controlled release of herbicides by 2,4-D-, MCPA-, and bromoxynil-intercalated hydrotalcite nanosheets.  GREEN CHEMISTRY,  23  (12): (4560-4566).  [PMID:] [10.1039/D1GC01349A]

4. Yunqing Wu, Yuxin Chen, Shiqin Zhang, Lizhi Zhang, Jingming Gong.  (2019)  Bifunctional S, N-Codoped carbon dots-based novel electrochemiluminescent bioassay for ultrasensitive detection of atrazine using activated mesoporous biocarbon as enzyme nanocarriers.  ANALYTICA CHIMICA ACTA,      [PMID:31146835] [10.1016/j.aca.2019.04.068]

5. Shaoyang Hu, Xiangxiang Li, Guangzhao Li, Zhigang Li, Falin He, Guang Tian, Xingchen Zhao, Rutao Liu.  (2024)  New Species and Cytotoxicity Mechanism of Halohydroxybenzonitrile Disinfection Byproducts in Drinking Water.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:39166926] [10.1021/acs.est.4c06163]

6. He Wang, Yanjing Guo, Yu Ji, Qing Liu, Qizhen Chen, Qianlong Zhang, Mingying Yang, Bernal E. Valverde, Shiguo Chen.  (2025)  Herbicidal mechanism of Isovanillic acid and computational structure-guided design of high-potency derivatives.  PEST MANAGEMENT SCIENCE,      [PMID:41414656] [10.1002/ps.70469]

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1689-84-5, the molecular formula is C7H3Br2NO, and the molecular weight is 276.91 g/mol. InChIKey UPMXNNIRAGDFEH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.