1,2,3,4,5,6-Hexabromocyclohexane

Base Information

• Chemical Name: 1,2,3,4,5,6-Hexabromocyclohexane
• CAS No.: 1837-91-8
• Molecular Formula: C6H6 Br6
• Molecular Weight: 557.538
• Hs Code.: 2903890090
• European Community (EC) Number: 679-897-1
• NSC Number: 7908
• DSSTox Substance ID: DTXSID4052687
• Nikkaji Number: J96.485I,J208.572K
• Wikidata: Q27165694
• ChEMBL ID: CHEMBL444236
• Mol file: 1837-91-8.mol

Synonyms:1,2,3,4,5,6-hexabromocyclohexane

Chemical Property of 1,2,3,4,5,6-Hexabromocyclohexane

Chemical Property:

• Vapor Pressure: 6.65E-06mmHg at 25°C
• Melting Point: 218.0 to 223.0 °C
• Boiling Point: 388.9°C at 760 mmHg
• Flash Point: 183.4°C
• PSA: 0.00000
• Density: 2.894g/cm³
• LogP: 4.58100
• Storage Temp.: Store at RT
• Solubility.: DMSO: soluble2mg/mL (clear solution, warmed)
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 557.55083
• Heavy Atom Count: 12
• Complexity: 104

Purity/Quality:

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

1,2,3,4,5,6-Hexabromocyclohexane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-36-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(C(C(C(C(C1Br)Br)Br)Br)Br)Br
• Uses: 1,2,3,4,5,6-Hexabromocyclohexane is a potent and specific inhibitor of JAK2 autophosphorylation.

Technology Process of 1,2,3,4,5,6-Hexabromocyclohexane

There total 8 articles about 1,2,3,4,5,6-Hexabromocyclohexane 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: 86.0%

benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 1,2,3,4,5,6-hexabromocyclohexane (1837-91-8)

Guidance literature:

With bromine; Irradiation;

Reference yield: 15.0%

3-Methyl-4-phenyl-1,2,5-thiadiazole (25283-73-2) → trans-benzene hexabromide (576-54-5,1837-91-8) + 4H-<1>benzopyrano<3,4-c><1,2,5>thiadiazole-4-one (75204-42-1) + cis-1,2-Dibromo-1,2-bis(4-phenyl-1,2,5-thiadiazol-3-yl)ethylene (93517-53-4) + trans-1,2-Dibromo-1,2-bis(4-phenyl-1,2,5-thiadiazol-3-yl)ethylene (93517-54-5)

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In tetrachloromethane; for 80h; Product distribution; Heating; Irradiation; other time, reagent and amount of NBS, without irradiation;

Reference yield:

bromine (7726-95-6) → C6H8Br4 + 1,2,3,4,5,6-hexabromocyclohexane (1837-91-8) + hydrogen bromide (10035-10-6,12258-64-9)

Guidance literature:

With benzene; Irradiation (UV/VIS); inhibiting effect of HBr; Kinetics;

upstream raw materials:

benzene

bromine

3-Methyl-4-phenyl-1,2,5-thiadiazole

Downstream raw materials:

1,2,4-tribromobenzene

benzene-1,2-diol

bromobenzene

1,3-dibromobenzene

Refernces

• 1、 Bolton, Roger,Bhangar, Muhammad Iqbal,Williams, Gareth H.. "Photochemical Bromination of Simple Arenes". . p. 893 - 896. Retrieved 2007/10/02.