1,3-Dibromo-5-tert-butylbenzene

Base Information

• Chemical Name: 1,3-Dibromo-5-tert-butylbenzene
• CAS No.: 129316-09-2
• Molecular Formula: C10H12Br2
• Molecular Weight: 292.013
• Hs Code.: 2903999090
• European Community (EC) Number: 690-468-8
• DSSTox Substance ID: DTXSID50375598
• Nikkaji Number: J828.155F
• Wikidata: Q82164187
• Mol file: 129316-09-2.mol

Synonyms:1,3-dibromo-5-tert-butylbenzene;129316-09-2;1,3-Dibromo-5-(tert-butyl)benzene;3,5-dibromo-tert-butylbenzene;1,3-Dibromo-5-t-butylbenzene;1,3-dibromo-5-tert-butyl-benzene;MFCD06657956;3,5-Dibromo tert-butylbenzene;1,3-DIBROMO-5-(1,1-DIMETHYLETHYL)BENZENE;3,5-dibromo-t-butylbenzene;Benzene, 1,3-dibromo-5-(1,1-dimethylethyl)-;SCHEMBL846677;1,3-Dibromo-5-tertbutylbenzene;DTXSID50375598;SSPNOMJZVHXOII-UHFFFAOYSA-N;BCP13997;AKOS015841129;AM83125;AS-33083;SY029729;1,3-dibromo-5-(1,1-dimethylethyl)-benzene;CS-0109517;FT-0684320;EN300-128847

Chemical Property of 1,3-Dibromo-5-tert-butylbenzene

Chemical Property:

• Vapor Pressure: 0.0352mmHg at 25°C
• Boiling Point: 250°C at 760 mmHg
• Flash Point: 115.6°C
• PSA: 0.00000
• Density: 1.549g/cm³
• LogP: 4.50910
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 291.92853
• Heavy Atom Count: 12
• Complexity: 138

Purity/Quality:

97% ^*data from raw suppliers

1,3-Dibromo-5-t-butylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1)Br)Br

Technology Process of 1,3-Dibromo-5-tert-butylbenzene

There total 3 articles about 1,3-Dibromo-5-tert-butylbenzene 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: 91.0%

2,6-dibromo-4-(tert-butyl)aniline (10546-67-5) → 1,3-dibromo-5-t-butylbenzene (129316-09-2)

Guidance literature:

With sulfuric acid; sodium nitrite; In ethanol; at 50 - 80 ℃; Inert atmosphere; Schlenk technique;

DOI:10.1021/jacs.0c01869

Reference yield:

4-tert-Butylaniline (769-92-6) → 1,3-dibromo-5-t-butylbenzene (129316-09-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 86 percent / Br₂, conc. HCl / H₂O / 3 h

2: 51 percent / conc. H₂SO₄, NaNO₂ / ethanol; benzene / 3 h / Heating

With hydrogenchloride; sulfuric acid; bromine; sodium nitrite; In ethanol; water; benzene;

DOI:10.1039/a808590k

Reference yield:

→ 1,3-dibromo-5-t-butylbenzene (129316-09-2)

Guidance literature:

With bromine; iodine;

upstream raw materials:

2,6-dibromo-4-(tert-butyl)aniline

4-tert-Butylaniline

Downstream raw materials:

N-(3-bromo-5-tert-butylphenyl)-N-tert-butylhydroxyamine

C₂₂H₂₆BrN₃

1-tert-butyl-3,5-bis(trimethylsilanylethynyl)benzene

3,5-dibromobenzoic acid