3-Phenoxybenzoic acid - 10mM in DMSO , CAS No.3739-38-6

CAS: 3739-38-6 Cat. No.: P423685 Fórmula: C₁₃H₁₀O₃ Peso molecular: 214.22 Beilstein Registry Number: 10138 Número CE: 223-121-2 PubChem CID: 19539

GRADE & PURITY 10mM in DMSO

Synonyms

PHENOXYBENZOIC ACID, 3- | 3-PBAc | BDBM50060998 | F14689 | SR-01000197248-1 | STL262700 | AC-10910 | Cambridge id 5155939 | NCGC00248105-01 | 3-PhOC6H4COOH | CHEBI:72631 | Q26840945 | SCHEMBL128732 | diphenyl ether 3-carboxylic acid | pyrethroid TP | SR-0

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

3-Phenoxybenzoic acid are used to control a wide range of insects in public and commercial buildings, animal facilities, warehouses, agricultural fields, and greenhouses. They are also applied on livestock to control insects. In agriculture, cypermethrin, cyfluthrin, and deltamethrin have been used frequently on cotton. It is generally formulated as complex mixtures of different chemical isomers, solvent oils, and synergists.

Specifications

Sinónimos

PHENOXYBENZOIC ACID, 3- | 3-PBAc | BDBM50060998 | F14689 | SR-01000197248-1 | STL262700 | AC-10910 | Cambridge id 5155939 | NCGC00248105-01 | 3-PhOC6H4COOH | CHEBI:72631 | Q26840945 | SCHEMBL128732 | diphenyl ether 3-carboxylic acid | pyrethroid TP | SR-0

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

Pubchem Sid

528759278

Sorrisos canónicos

C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O

IUPAC Name

3-phenoxybenzoic acid

InChIKey

NXTDJHZGHOFSQG-UHFFFAOYSA-N

INCHI

1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)

SMILES isoméricas

C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O

RTECS

DH6293500

PubChem CID

19539

Peso molecular

214.22

Beilstein

10138

Reaxy-Rn

2105574

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• External Descriptors: phenoxybenzoic acid

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

Alvos associados (humanos)

AKR1C3 Tchem Aldo-keto reductase family 1 member C3 (1 Activities)

Discover Target: AKR1C3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Alvos associados (não humanos)

E2 Human papillomavirus regulatory protein E2 (38 Activities)

Discover Target: E2

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

Ovis aries (854 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): 147 °C
• Peso molecular: 214.220 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.063 Da
• Monoisotopic Mass: 214.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 233.000
• 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