4-Bromo-1,3-benzodioxole

Base Information

• Chemical Name: 4-Bromo-1,3-benzodioxole
• CAS No.: 6698-13-1
• Molecular Formula: C7H5 Br O2
• Molecular Weight: 201.019
• Hs Code.: 2932999099
• European Community (EC) Number: 639-303-3
• DSSTox Substance ID: DTXSID10379875
• Nikkaji Number: J2.106.106I
• Wikidata: Q72451605
• Mol file: 6698-13-1.mol

Synonyms:4-bromo-1,3-benzodioxole;6698-13-1;4-BROMOBENZO[D][1,3]DIOXOLE;4-bromo-2H-1,3-benzodioxole;4-Bromo-benzo[1,3]dioxole;1,3-Benzodioxole, 4-bromo-;4-Bromo-1,3-dioxaindane;MFCD02681890;2,3-Methylenedioxy-bromobenzene;4-bromo-1,3-benzodioxol;methylene dioxy bromo-benzene;SCHEMBL263096;1,3-benzodioxol-4-yl bromide;DTXSID10379875;VZPMQHSDFWAZHP-UHFFFAOYSA-N;AMY40617;AKOS015900041;CS-W022086;FS-3254;PB47509;AC-26518;SY021228;FT-0617699;EN300-251346;A835600;J-514532;Z1269207841

Chemical Property of 4-Bromo-1,3-benzodioxole

Chemical Property:

• Vapor Pressure: 0.066mmHg at 25°C
• Boiling Point: 82 °C
• Flash Point: 109.652°C
• PSA: 18.46000
• Density: 1.721g/cm³
• LogP: 2.17780
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 199.94729
• Heavy Atom Count: 10
• Complexity: 129

Purity/Quality:

98%min ^*data from raw suppliers

4-Bromo-1,3-benzodioxole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C(=CC=C2)Br

Technology Process of 4-Bromo-1,3-benzodioxole

There total 4 articles about 4-Bromo-1,3-benzodioxole 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: 83.0%

3-bromo-1,2-dihydroxybenzene (14381-51-2) + 1,1-dibromomethane (74-95-3) → 4-bromo-benzo[1,3]dioxole (6698-13-1)

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; at 110 ℃;

DOI:10.1016/j.tetlet.2010.09.035

Reference yield: 73.0%

diiodomethane (75-11-6) + 3-bromo-1,2-dihydroxybenzene (14381-51-2) → 4-bromo-benzo[1,3]dioxole (6698-13-1)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 60 ℃; for 3h;

Reference yield:

3-bromo-1,2-dihydroxybenzene (14381-51-2) → 4-bromo-benzo[1,3]dioxole (6698-13-1)

Guidance literature:

With sodium hydroxide; In dichloromethane; dimethyl sulfoxide;

upstream raw materials:

3-bromo-1,2-dihydroxybenzene

1,1-dibromomethane

diiodomethane

Downstream raw materials:

(E)-4-((2',3'-methylenedioxy)phenyl)but-3-enoic acid

1-(benzo[d][1,3]dioxol-4-yl)ethanol

5-(methylthio)benzo[d][1,3]dioxole

trans-N-{4-[2-(4-benzo[1,3]dioxol-4-yl-piperidin-1-yl)-ethyl]-cyclohexyl}-carbamic acid methyl ester

Refernces

• 1、 Kobayashi, Yuichi,Lalitnorasate, Paveena,Kaneko, Yuki,Kiyotsuka, Yohei,Endo, Yoshiki. "Synthesis of ACAT inhibitors through substitution using allylic picolinate and copper reagent". scheme or table. p. 6018 - 6021. Retrieved 2010/11/21.
• 2、 -. "Phenyl-substituted sulfonamides". . . Retrieved 2008/06/13.