4,6-DICHLORORESORCINOL

Base Information

• Chemical Name: 4,6-DICHLORORESORCINOL
• CAS No.: 137-19-9
• Molecular Formula: C6H4 Cl2 O2
• Molecular Weight: 179.003
• Hs Code.: 2908199090
• European Community (EC) Number: 205-284-1
• NSC Number: 60650
• DSSTox Substance ID: DTXSID8021563
• Nikkaji Number: J79.456B
• Wikidata: Q81983803
• ChEMBL ID: CHEMBL2332783
• Mol file: 137-19-9.mol

Synonyms:Resorcinol,4,6-dichloro- (6CI,8CI); 1,5-Dichloro-2,4-dihydroxybenzene;4,6-Dichloro-1,3-benzenediol; 4,6-Dichlororesorcin; 4,6-Dichlororesorcinol; NSC60650

Chemical Property of 4,6-DICHLORORESORCINOL

Chemical Property:

• Vapor Pressure: 0.0111mmHg at 25°C
• Melting Point: 104-106 °C(lit.)
• Refractive Index: 1.4595 (estimate)
• Boiling Point: 254 °C(lit.)
• PKA: 7.55±0.23(Predicted)
• Flash Point: 253-255°C
• PSA: 40.46000
• Density: 1.624g/cm3
• LogP: 2.40460
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Water Solubility.: Soluble in water.
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 177.9588348
• Heavy Atom Count: 10
• Complexity: 108

Purity/Quality:

98%,99%, ^*data from raw suppliers

Dichlororesorcinol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1O)Cl)Cl)O
• Uses: 4,6-Dichlororesorcinol was used as an exotemplate to self-organize two aza-heterocyclic units by OH?N hydrogen bonds.

Technology Process of 4,6-DICHLORORESORCINOL

There total 16 articles about 4,6-DICHLORORESORCINOL which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 85.0%

4-Chlororesorcinol (95-88-5) → 4,6-Dichlororesorcinol (137-19-9)

Guidance literature:

With DMd; sulfuric acid; sodium chloride; In acetone; at 20 ℃; for 0.0166667h;

DOI:10.1081/SCC-100105667

Reference yield: 74.0%

recorcinol (108-46-3) → 4,6-Dichlororesorcinol (137-19-9)

Guidance literature:

With 1,3-dichloro-5,5-dimethylhydantoin; diisopropylamine hydrochloride; In toluene; at 0 ℃; for 4h; regioselective reaction; Darkness;

DOI:10.1021/acscatal.8b00327

Reference yield:

hydrogenchloride (7647-01-0,15364-23-5) + N,N-dichlorourea (36942-09-3) + recorcinol (108-46-3) → 4-Chlororesorcinol (95-88-5) + 4,6-Dichlororesorcinol (137-19-9) + 2,4,6-trichlororesorcinol (26378-73-4) + 2-chlororesorcinol (6201-65-6)

Guidance literature:

upstream raw materials:

4-Chlororesorcinol

(4,6-dichloro-m-phenylenedioxy)-di-acetic acid

N,N-dichlorourea

recorcinol

Downstream raw materials:

2,4-Dichloro-5-tetradecyloxy-phenol

(2,4-Dichlor-5-hydroxy-phenoxy)-essigsaeure

2,4,6-trichlororesorcinol

2,2,4,4,6-pentachloro-5-cyclohexen-1,3-dione

Refernces

• 1、 Xiong, Xiaodong,Yeung, Ying-Yeung. "Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications". . p. 4033 - 4043. Retrieved 2018/05/22.
• 2、 Antonaraki,Triantis,Papaconstantinou,Hiskia. "Photocatalytic degradation of lindane by polyoxometalates: Intermediates and mechanistic aspects". experimental part. p. 119 - 124. Retrieved 2010/08/22.