2,3-Dichlorophenol - ≥98% , CAS No.576-24-9

CAS: 576-24-9 Cat. No.: D106517 分子式: C₆H₄Cl₂O 分子量: 163 Beilstein Registry Number: 2043615 EC番号: 209-399-8

GRADE & PURITY ≥98%

Synonyms

Phenol, 2,3-dichloro- | NSC 60646 | Q27280968 | SCHEMBL134755 | NCGC00091161-02 | 2,3 dichlorophenol | MFCD00002160 | AC-10660 | 2,3-Dichlorophenol 10 microg/mL in Methanol | AKOS000120221 | EINECS 209-399-8 | 4-06-00-00883 (Beilstein Handbook Reference)

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

同義語

Phenol, 2,3-dichloro- | NSC 60646 | Q27280968 | SCHEMBL134755 | NCGC00091161-02 | 2,3 dichlorophenol | MFCD00002160 | AC-10660 | 2,3-Dichlorophenol 10 microg/mL in Methanol | AKOS000120221 | EINECS 209-399-8 | 4-06-00-00883 (Beilstein Handbook Reference)

仕様と純度

≥98%

保管条件

Room temperature

入荷

FedEx DG Service

純度

≥98%

名前と識別子

パブケム・シド

504752104

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504752104

カノニカル・スマイル

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

IUPAC Name

2,3-dichlorophenol

InChIKey

UMPSXRYVXUPCOS-UHFFFAOYSA-N

INCHI

1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H

異性体SMILES

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

WGKドイツ

3

RTECS

SK8450000

UN番号

2020

包装グループ

III

分子量

163

Beilstein

2043615

Reaxy-Rn

2043615

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043615&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: O-chlorophenols M-chlorophenols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - 3-halophenol - 2-halophenol - 2-chlorophenol - 3-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl chloride - Aryl halide - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - 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: a chloroaromatic compound

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）

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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: Soluble in ethanol, ether, and heat.
• 引火点（°C）: 115°C
• 沸点（°C）: 214°C
• 融点（°C）: 56°C
• 分子量: 163.000 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 161.964 Da
• Monoisotopic Mass: 161.964 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 97.100
• 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