Bromoxynil - 1000μg/ml,in Purge and Trap Methanol , CAS No.1689-84-5

CAS: 1689-84-5 Cat. No.: B141237 Formule: Br₂C₆H₂(OH)CN Poids moléculaire: 276.91 Beilstein Registry Number: 2364039 Numéro CE: 216-882-7

GRADE & PURITY 1000μg/ml,in Purge and Trap Methanol

Synonyms

BROMOXYNIL|3,5-Dibromo-4-hydroxybenzonitrile|1689-84-5|Brominal|Brominex|Brominil|Broxynil|2,6-Dibromo-4-cyanophenol|Brittox|Buctril|Labuctril|Pardner|Sabre|Toplan|Chipco buctril|Nu-lawn weeder|Oxytril M|Labuctril 25|ME 4 Brominal|Bromotril|4-Hydroxy-3,5-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads,FedEx DG Service

Specifications

Synonymes

BROMOXYNIL | 3,5-Dibromo-4-hydroxybenzonitrile | 1689-84-5 | Brominal | Brominex | Brominil | Broxynil | 2,6-Dibromo-4-cyanophenol | Brittox | Buctril | Labuctril | Pardner | Sabre | Toplan | Chipco buctril | Nu-lawn weeder | Oxytril M | Labuctril 25 | ME 4 Brominal | Bromotril | 4-Hydroxy-3,5-

Spécifications et pureté

1000μg/ml,in Purge and Trap Methanol

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads,FedEx DG Service

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

• Pubchem Sid: 528773043
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528773043
• Sourires canoniques: 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
• Isomères SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N
• WGK Allemagne: 3
• RTECS: DI3150000
• Numéro ONU: 2811
• Groupe d'emballage: I
• Poids moléculaire: 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
    • Classe Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 189-191 °C
• Poids moléculaire: 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

Références

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]