2-Phenoxypropionic acid - analytical standard , CAS No.940-31-8

CAS: 940-31-8 Cat. No.: P114961 Summenformel: C₉H₁₀O₃ Molekulargewicht: 166.17 Beilstein Registry Number: 5734971 EG-Nummer: 213-370-5

GRADE & PURITY Analytical standard

Synonyms

AB89135 | BS-3903 | Propanoic acid, 2-phenoxy- | Propanoic acid, 2-phenoxy-, (.+/-.)- | EINECS 213-370-5 | STK397471 | 2-Phenoxypropionicacid | NSC404102 | NSC-404102 | SY049728 | NSC 404102 | alpha-Methylphenoxyacetic acid | AI3-17384 | 2-Phenoxypropanoi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AB89135 | BS-3903 | Propanoic acid, 2-phenoxy- | Propanoic acid, 2-phenoxy-, (.+/-.)- | EINECS 213-370-5 | STK397471 | 2-Phenoxypropionicacid | NSC404102 | NSC-404102 | SY049728 | NSC 404102 | alpha-Methylphenoxyacetic acid | AI3-17384 | 2-Phenoxypropanoi

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Namen und Kennungen

• Pubchem Sid: 528775320
• Kanonisches Lächeln: CC(C(=O)O)OC1=CC=CC=C1
• IUPAC Name: 2-phenoxypropanoic acid
• InChIKey: SXERGJJQSKIUIC-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
• Isomere SMILES: CC(C(=O)O)OC1=CC=CC=C1
• WGK Deutschland: 1
• RTECS: UF6515000
• Molekulargewicht: 166.17
• Beilstein: 5734971
• Reaxy-Rn: 2047548
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047548&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass 2-phenoxypropionic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: 2-phenoxypropionic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenoxypropionic acids
• Alternative Parents: Phenoxyacetic acid derivatives 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: 2-phenoxypropionic acid - 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
• Beschreibung: This compound belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid.
• External Descriptors: Not available

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

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 265°C
• Schmelzpunkt (°C): 112-115°C
• Molekulargewicht: 166.170 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. 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]