3,4-Dichlorophenol - ≥98% , CAS No.95-77-2

CAS: 95-77-2 Cat. No.: D106520 Summenformel: C₆H₄Cl₂O Molekulargewicht: 163 Beilstein Registry Number: 1907693 EG-Nummer: 202-450-5

GRADE & PURITY ≥98%

Synonyms

070FTM6DVF | NCGC00091625-02 | SMR001371993 | 3,4-Dichlorophenol 10 microg/mL in Methanol | PS-3014 | AC-16396 | BIDD:ER0233 | 3,4-DICHLOROPHENOL [HSDB] | SCHEMBL224868 | DTXCID505005 | NSC60648 | NSC-60648 | 3,4-dichloro phenol | DICHLOROPHENOL, 3,4- | T

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Übersicht

Application 3,4-Dichlorophenol (3,4-DCP) is used in the synthesis of (Z)-5-arylmethylidene rhodanines as anti-methicillin-resistant Staphylococcus aureus (MRSA) agent. It can also be used in the preparation of 2-(3,4-dichlorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide for the treatment of inflammatory pain.

Specifications

Synonyme

070FTM6DVF | NCGC00091625-02 | SMR001371993 | 3,4-Dichlorophenol 10 microg/mL in Methanol | PS-3014 | AC-16396 | BIDD:ER0233 | 3,4-DICHLOROPHENOL [HSDB] | SCHEMBL224868 | DTXCID505005 | NSC60648 | NSC-60648 | 3,4-dichloro phenol | DICHLOROPHENOL, 3,4- | T

Spezifikationen & Reinheit

≥98%

Storage

Room temperature,Argon charged

Verschickt in

FedEx DG Service

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

504751285

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751285

Kanonisches Lächeln

C1=CC(=C(C=C1O)Cl)Cl

IUPAC Name

3,4-dichlorophenol

InChIKey

WDNBURPWRNALGP-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

C1=CC(=C(C=C1O)Cl)Cl

WGK Deutschland

3

RTECS

SK8800000

UN-Nummer

2020

Verpackungsgruppe

III

Molekulargewicht

163

Beilstein

1907693

Reaxy-Rn

1907693

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907693&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Ebene5 Chlorobenzenes
          • Ebene6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: P-chlorophenols M-chlorophenols 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-chlorophenol - 3-chlorophenol - 3-halophenol - 4-halophenol - 1,2-dichlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl halide - Aryl chloride - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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: dichlorophenol

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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Slightly soluble ion water 9.2 g/L at 20degC. Soluble in aqueous alkali, oxygenated and chlorinated solvents. Soluble in ethanol, benzene, chloroform and ethyl ether.
• Empfindlichkeit: Air Sensitive
• Siedepunkt (°C): 145-146°C
• Schmelzpunkt (°C): 65-68°C
• Molekulargewicht: 163.000 g/mol
• XLogP3: 3.300
• 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