Phenoxyacetic acid - ≥98% , CAS No.122-59-8

CAS: 122-59-8 Cat. No.: P107025 Peso molecular: 152.15 Beilstein Registry Number: 907949 Número EC: 204-556-7

GRADE & PURITY ≥98%

Synonyms

Acetic acid, phenoxy- | DTXSID9025873 | Glycolic acid, phenyl ether | Acetic acid, 2-phenoxy- | DTXCID405873 | Tox21_111092_1 | Tox21_201854 | InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) | MLS002454438 | Phenylglycolic acid, O- | C02181 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Acetic acid, phenoxy- | DTXSID9025873 | Glycolic acid, phenyl ether | Acetic acid, 2-phenoxy- | DTXCID405873 | Tox21_111092_1 | Tox21_201854 | InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H, 6H2, (H, 9, 10) | MLS002454438 | Phenylglycolic acid, O- | C02181 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488182532
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182532
• Sonrisas canónicas: C1=CC=C(C=C1)OCC(=O)O
• IUPAC Name: 2-phenoxyacetic acid
• InChIKey: LCPDWSOZIOUXRV-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
• Isómeros SMILES: C1=CC=C(C=C1)OCC(=O)O
• WGK Alemania: 3
• RTECS: AJ2230000
• Peso molecular: 152.15
• Beilstein: 907949
• Reaxy-Rn: 907949
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907949&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• External Descriptors: monocarboxylic 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

Objetivos asociados (humanos)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de ebullición (°C): 285°C
• Punto de fusión (°C): 100°C
• Peso molecular: 152.150 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 127.000
• 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. Xucan Yuan, Yunxia Yuan, Xun Gao, Zhili Xiong, Longshan Zhao.  (2020)  Magnetic dummy-template molecularly imprinted polymers based on multi-walled carbon nanotubes for simultaneous selective extraction and analysis of phenoxy carboxylic acid herbicides in cereals.  FOOD CHEMISTRY,      [PMID:32682226] [10.1016/j.foodchem.2020.127540]

2. Wu Xuewen, Jiao Tiantian, Xu Changli, Li Wei, Xiong Yan.  (2020)  Preparation of molecularly imprinted polymers for sensing of 2,4-dichlorophenoxyacetic acid residues in environmental water and mixed juice.  JOURNAL OF MATERIALS SCIENCE,  55  (16): (6848-6860).  [PMID:] [10.1007/s10853-020-04516-7]

3. Shuang Song, Qiuxiang Liu, Jinhui Fang, Weiting Yu.  (2019)  Enhanced electrocatalytic dechlorination of 2,4-dichlorophenoxyacetic acid on in situ prepared Pd-anchored Ni(OH)2 bifunctional electrodes: synergistic effect between H* formation on Ni(OH)2 and dechlorination steps on Pd.  Catalysis Science & Technology,  9  (18): (5130-5141).  [PMID:] [10.1039/C9CY01359H]

4. Shijuan Zhang, Ting Xu, Qian Liu, Jiammin Liu, Fengli Lu, Mingbo Yue, Yanxin Li, Zhiwei Sun, Jinmao You.  (2018)  Cationic gemini surfactant-resorcinol-aldehyde resin and its application in the extraction of endocrine disrupting compounds from food contacting materials.  FOOD CHEMISTRY,      [PMID:30502164] [10.1016/j.foodchem.2018.10.132]

5. Yanqun Huang, Pingping Lu, Hongyun Lan, Daozhan Huang, Yu Feng, Fengguo Ya, Ziqi Gao, Jiaxin Wen, Ziqiang Zhao.  (2025)  Novel phenoxyacetic herbicides synthesized from longifolene-derived primary amine for sustainable weed management.  RSC Advances,  15  (45): (38251-38259).  [PMID:41090169] [10.1039/D5RA05630F]

6. Ziqiang Zhao, Yanqun Huang, Hongyun Lan, Daozhan Huang, Rimei Chen, Libing Xu, Zhenfang Li, Zhiqing Ning, Yu Feng.  (2026)  Synthesis and Herbicidal Evaluation of Novel Ammonium Phenoxyacetates Based on Camphene-Derived Primary Amine.  CHEMISTRY & BIODIVERSITY,  23  (1): (e02728).  [PMID:41494977] [10.1002/cbdv.202502728]