4,6-Dichlororesorcinol - ≥96%(GC) , CAS No.137-19-9

CAS: 137-19-9 Cat. No.: D156006 Summenformel: C₆H₄Cl₂O₂ Molekulargewicht: 179 Beilstein Registry Number: 6(1)403 EG-Nummer: 205-284-1

GRADE & PURITY ≥96%(GC)

Synonyms

N11778 | SY048988 | Tox21_200523 | 1,3-Benzenediol,4,6-dichloro- | J-006977 | 4,6-Dichloro-1,3-dihydroxybenzene | D0413 | 4,6-Dichlororesorcinol, 97% | Resorcinol, 4,6-dichloro- | EN300-21608 | 4,6-Dichloro-1,3-benzenediol # | NSC 60650 | 4,6-Dichlororeso

Storage

Protected from light,Room temperature

Shipped In

Normal

Übersicht

Application

4,6-Dichlororesorcinol was used as an exotemplate to self-organize two aza-heterocyclic units by OH−N hydrogen bonds.

Specifications

Synonyme

N11778 | SY048988 | Tox21_200523 | 1,3-Benzenediol,4,6-dichloro- | J-006977 | 4,6-Dichloro-1,3-dihydroxybenzene | D0413 | 4,6-Dichlororesorcinol, 97% | Resorcinol, 4,6-dichloro- | EN300-21608 | 4,6-Dichloro-1,3-benzenediol # | NSC 60650 | 4,6-Dichlororeso

Spezifikationen & Reinheit

≥96%(GC)

Storage

Protected from light,Room temperature

Verschickt in

Normal

Reinheit

≥96%(GC)

Namen und Kennungen

Pubchem Sid

488183923

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183923

Kanonisches Lächeln

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

IUPAC Name

4,6-dichlorobenzene-1,3-diol

InChIKey

GRLQBYQELUWBIO-UHFFFAOYSA-N

INCHI

1S/C6H4Cl2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H

Isomere SMILES

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

WGK Deutschland

3

Molekulargewicht

179

Beilstein

6(1)403

Reaxy-Rn

2249651

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2249651&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: Resorcinols P-chlorophenols O-chlorophenols 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - 4-halophenol - 2-halophenol - 2-chlorophenol - 4-chlorophenol - Resorcinol - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aryl chloride - Aryl halide - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen 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: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water.
• Empfindlichkeit: Light sensitive
• Siedepunkt (°C): 125°C/15mmHg(lit.)
• Schmelzpunkt (°C): 115 °C
• Molekulargewicht: 179.000 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 177.959 Da
• Monoisotopic Mass: 177.959 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• 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