3,4-Dichlorophenylacetic acid - ≥98% , CAS No.5807-30-7

CAS: 5807-30-7 Cat. No.: D113542 分子式: C₈H₆C_l2O₂ 分子量: 205.04 EC番号: 227-368-7

GRADE & PURITY ≥98%

Synonyms

2-(3,4-dichlorophenyl)acetic acid | A-D-glucopyranuronate | Benzeneacetic acid,?3,4-dichloro- | EN300-19911 | UNII-713NZ1A32D | 3,4-dichlorobenzeneacetic acid | EINECS 227-368-7 | ACETIC ACID, (3,4-DICHLOROPHENYL)- | 713NZ1A32D | Benzeneacetic acid, 3,4-d

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

2-(3,4-dichlorophenyl)acetic acid | A-D-glucopyranuronate | Benzeneacetic acid,?3,4-dichloro- | EN300-19911 | UNII-713NZ1A32D | 3,4-dichlorobenzeneacetic acid | EINECS 227-368-7 | ACETIC ACID, (3,4-DICHLOROPHENYL)- | 713NZ1A32D | Benzeneacetic acid, 3,4-d

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488185793

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488185793

カノニカル・スマイル

C1=CC(=C(C=C1CC(=O)O)Cl)Cl

IUPAC Name

2-(3,4-dichlorophenyl)acetic acid

InChIKey

ZOUPGSMSNQLUNW-UHFFFAOYSA-N

INCHI

1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)

異性体SMILES

C1=CC(=C(C=C1CC(=O)O)Cl)Cl

WGKドイツ

3

分子量

205.04

Reaxy-Rn

1953781

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1953781&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aryl halide - Aryl chloride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

関連ターゲット（人間）

CSNK2A1 Tchem Casein kinase II alpha (3512 Activities)

Discover Target: CSNK2A1

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

関連ターゲット（非人間）

pol Human immunodeficiency virus type 1 integrase (9041 Activities)

Discover Target: pol

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in water.
• 融点（°C）: 86-88°C
• 分子量: 205.030 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 203.974 Da
• Monoisotopic Mass: 203.974 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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