(2,5-Dichlorophenoxy)acetic acid , CAS No.582-54-7

CAS: 582-54-7 Cat. No.: D171089 분자식: C₈H₆Cl₂O₃ 분자량: 221.04 EC 번호: 209-487-6

Synonyms

2-(2,5-dichlorophenoxy)acetic acid | F79703 | Acetic acid,5-dichlorophenoxy)- | AKOS000264291 | NSC 190556 | Z57455032 | EINECS 209-487-6 | Acetic acid, (2,5-dichlorophenoxy)- | DTXSID40206943 | (2,5-Dichlorophenoxy)acetic acid, AldrichCPR | 2-(2,5-dichlo

Storage

Room temperature

Shipped In

Normal

사양

동의어

2-(2,5-dichlorophenoxy)acetic acid | F79703 | Acetic acid,5-dichlorophenoxy)- | AKOS000264291 | NSC 190556 | Z57455032 | EINECS 209-487-6 | Acetic acid, (2,5-dichlorophenoxy)- | DTXSID40206943 | (2,5-Dichlorophenoxy)acetic acid, AldrichCPR | 2-(2,5-dichlo

보관 조건

Room temperature

배송

Normal

이름과 식별자

정식 스마일

C1=CC(=C(C=C1Cl)OCC(=O)O)Cl

IUPAC Name

2-(2,5-dichlorophenoxy)acetic acid

InChIKey

YVPLLFUCNGVUAY-UHFFFAOYSA-N

INCHI

1S/C8H6Cl2O3/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

이성체 SMILES

C1=CC(=C(C=C1Cl)OCC(=O)O)Cl

분자량

221.04

Reaxy-Rn

2052835

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2052835&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorophenoxyacetates
• Alternative Parents: Phenoxy compounds Phenol ethers Dichlorobenzenes 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 - 1,4-dichlorobenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: 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: 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

화학 및 물리적 특성

• 분자량: 221.030 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 219.969 Da
• Monoisotopic Mass: 219.969 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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