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

CAS: 3739-38-6 Cat. No.: P135620 Summenformel: C₁₃H₁₀O₃ Molekulargewicht: 214.22 Beilstein Registry Number: 10138 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488182547
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182547
• Kanonisches Lächeln: 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)
• Isomere SMILES: C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O
• RTECS: DH6293500
• PubChem CID: 19539
• Molekulargewicht: 214.22
• Beilstein: 10138
• Reaxy-Rn: 2105574

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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)

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: It is soluble in water.
• Schmelzpunkt (°C): 147 °C
• Molekulargewicht: 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

Referenzen

1. Yiwen Cui, Yingying Sun, Hang Yu, Yahui Guo, Weirong Yao, Yunfei Xie, Fangwei Yang.  (2023)  Exploring the binding mechanism and adverse toxic effects of degradation metabolites of pyrethroid insecticides to human serum albumin: Multi-spectroscopy, calorimetric and molecular docking approaches.  FOOD AND CHEMICAL TOXICOLOGY,      [PMID:37479174] [10.1016/j.fct.2023.113951]

2. Yongna Zhao, Dandan Du, Qiannan Li, Wenjie Chen, Qingchen Li, Qingzhu Zhang, Ning Liang.  (2020)  Dummy-surface molecularly imprinted polymers based on magnetic graphene oxide for selective extraction and quantification of pyrethroids pesticides in fruit juices.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2020.105411]

3. Keke Yang, Hou Bo, Dewei Ma, Mingwei Peng, Qinglong Liu, Ziwen Heng, Zhongwei Gu, Xuhan Liu, Siyuan Chen.  (2024)  pH and glucose dual-responsive phenylboronic acid hydrogels for smart insulin delivery.  Soft Matter,      [PMID:39474819] [10.1039/D4SM01004C]

4. Sifang Zhao, Fengjiao Chen, Xianwu Chen, Hongze Liang, Hui Tan, Lingling Zhao.  (2024)  Phenylboronic Acid-Modified pH/Glucose Dual-Responsive Polymeric Micelles for Targeted Anticancer Drug Delivery.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.4c04679]

5. Li Ming, Yongfei Zhou, Ning Li, Xinhua Zhou, Hongyan Zhang, Xiaobo Zou, Can Zhang.  (2025)  Nanozyme-amplified lateral flow nanobody-immunoassay via PEI-mediated coupling strategy for sensitive detection of 3-phenoxybenzoic acid.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2025.107611]

6. Jin Meng, Ning Qiong, Zhang Mengping, Wei Haiyan, Meng Xiao, Chen Wenwen, Pan Hui, Xiu Haidi, Liu Lisheng, Wang Cuijuan.  (2026)  A ready-to-use microsensor based on SERS technique for deltamethrin and its metabolite determination toward point-of-care diagnostics.  MICROCHIMICA ACTA,  193  (3): (131).  [PMID:41642409] [10.1007/s00604-025-07829-z]

Häufig gestellte Fragen

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.