4-Chlorophenoxyacetic acid - analytical standard , CAS No.122-88-3

CAS: 122-88-3 Cat. No.: C102889 Summenformel: C₈H₇ClO₃ Molekulargewicht: 186.59 EG-Nummer: 204-581-3

GRADE & PURITY Analytical standard

Synonyms

4-CHLOROPHENOXYACETIC ACID|122-88-3|2-(4-chlorophenoxy)acetic acid|(4-Chlorophenoxy)acetic acid|4-CPA|Tomatotone|Sure-Set|Acetic acid, (4-chlorophenoxy)-|Tomato Fix|p-Chlorophenoxyacetic acid|Tomato hold|(p-Chlorophenoxy)acetic acid|Marks 4-cpa|4-CP|Aceti

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyme

4-CHLOROPHENOXYACETIC ACID | 122-88-3 | 2-(4-chlorophenoxy)acetic acid | (4-Chlorophenoxy)acetic acid | 4-CPA | Tomatotone | Sure-Set | Acetic acid, (4-chlorophenoxy)- | Tomato Fix | p-Chlorophenoxyacetic acid | Tomato hold | (p-Chlorophenoxy)acetic acid | Marks 4-cpa | 4-CP | Aceti

Spezifikationen & Reinheit

analytical standard

Storage

Desiccated,Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Namen und Kennungen

Pubchem Sid

528760487

Kanonisches Lächeln

C1=CC(=CC=C1OCC(=O)O)Cl

IUPAC Name

2-(4-chlorophenoxy)acetic acid

InChIKey

SODPIMGUZLOIPE-UHFFFAOYSA-N

INCHI

1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

Isomere SMILES

C1=CC(=CC=C1OCC(=O)O)Cl

WGK Deutschland

1

Molekulargewicht

186.59

Reaxy-Rn

1211804

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1211804&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorophenoxyacetates
• Alternative Parents: Phenoxy compounds Phenol ethers Chlorobenzenes Alkyl aryl ethers Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorophenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organochloride - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as chlorophenoxyacetates. These are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring.
• External Descriptors: Auxins

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 155-156°C
• Molekulargewicht: 186.590 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 186.008 Da
• Monoisotopic Mass: 186.008 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 152.000
• 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