3-Phenoxybenzoic acid - ≥98% , CAS No.3739-38-6

CAS: 3739-38-6 Cat. No.: P135620 Formule: C₁₃H₁₀O₃ Poids moléculaire: 214.22 Beilstein Registry Number: 10138 Numéro CE: 223-121-2 PubChem CID: 19539

GRADE & PURITY ≥98%

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

Room temperature

Shipped In

Normal

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488182547

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182547

Sourires canoniques

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)

Isomères SMILES

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

RTECS

DH6293500

PubChem CID

19539

Poids moléculaire

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
• Description: 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

Cibles associées (humaines)

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)

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: It is soluble in water.
• Point de fusion (°C): 147 °C
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 3739-38-6, the molecular formula is C13H10O3, and the molecular weight is 214.22 g/mol. InChIKey NXTDJHZGHOFSQG-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.