Bromo(113C)cyclohexatriene

Base Information

Chemical Name:Bromo(113C)cyclohexatriene
CAS No.:86127-83-5
Molecular Formula:C6H5Br
Molecular Weight:158.02
Hs Code.:
European Community (EC) Number:694-280-7
DSSTox Substance ID:DTXSID70454935
Wikidata:Q82276750
Mol file:86127-83-5.mol

Synonyms:86127-83-5;bromobenzene-13c;Bromo(113C)cyclohexatriene;SCHEMBL1331681;DTXSID70454935;Bromobenzene-1-13C, 99 atom % 13C

Suppliers and Price of Bromo(113C)cyclohexatriene

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

American Custom Chemicals Corporation
BROMOBENZENE-1-13C 95.00%
5MG
$ 505.20

Total 0 raw suppliers

Chemical Property of Bromo(113C)cyclohexatriene

Chemical Property:

Melting Point:-31 °C(lit.)
Boiling Point:156 °C(lit.)
Flash Point:51 °C
PSA：0.00000
Density:1.500 g/mL at 25 °C
LogP:2.44910
XLogP3:3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:0
Rotatable Bond Count:0
Exact Mass:156.96082
Heavy Atom Count:7
Complexity:46.1

Purity/Quality:: BROMOBENZENE-1-13C 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:Xi,N
Statements: 10-38-51/53
Safety Statements: 61

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC=C(C=C1)Br
Isomeric SMILES:C1=CC=[13C](C=C1)Br

Technology Process of Bromo(113C)cyclohexatriene

There total 2 articles about Bromo(113C)cyclohexatriene 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%

: <1-13C>-1,3,6-Tribromocyclohexen

: 86127-83-5
<1-13C>-bromobenzene

Guidance literature:: With potassium tert-butylate; In tert-butyl alcohol; at 100 ℃; for 1h;
DOI:10.1002/hlca.19830660128

Reference yield:

: 86127-96-0
<2-13C>-2,3-Dibromcyclohexen

: 86127-83-5
<1-13C>-bromobenzene

Guidance literature:: Multi-step reaction with 2 steps

1: 96.1 percent / N-bromosuccinimide, azo-bisisobutyronitrile / CCl₄ / 1 h / Heating

2: 85 percent / t-BuOK / 2-methyl-propan-2-ol / 1 h / 100 °C

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); potassium tert-butylate; In tetrachloromethane; tert-butyl alcohol;
DOI:10.1002/hlca.19830660128

Reference yield: 82.0%

: 548-39-0
Perinaphthenon

: 86127-83-5
<1-13C>-bromobenzene

: [1'-13C]9-phenylphenalen-1-one

Guidance literature:: <1-13C>-bromobenzene; With iodine; magnesium; In tetrahydrofuran;

Perinaphthenon; In tetrahydrofuran; at -70 - 5 ℃;

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In dichloromethane; for 0.166667h; Heating;
DOI:10.1002/jlcr.808