4-(Bromomethyl)-2,1,3-benzoxadiazole

Base Information

• Chemical Name: 4-(Bromomethyl)-2,1,3-benzoxadiazole
• CAS No.: 32863-30-2
• Molecular Formula: C7H5 Br N2 O
• Molecular Weight: 213.033
• Hs Code.: 2934999090
• European Community (EC) Number: 862-797-9
• DSSTox Substance ID: DTXSID40383586
• Wikidata: Q72446838
• Mol file: 32863-30-2.mol

Synonyms:32863-30-2;4-(bromomethyl)-2,1,3-benzoxadiazole;4-(bromomethyl)benzo[c][1,2,5]oxadiazole;5-bromomethylbenz[1,2,5]oxadiazole;BROMODIETHYLALUMINUM;SCHEMBL4613141;DTXSID40383586;MFCD00515010;AM85727;AS-50150;FT-0713616;EN300-85132;O11082;A857545;4-(bromomethyl)-2,1,3-benzoxadiazole, AldrichCPR;J-513661;Not available;4-(Bromomethyl)benzo[c][1,2,5]oxadiazole

Chemical Property of 4-(Bromomethyl)-2,1,3-benzoxadiazole

Chemical Property:

• Vapor Pressure: 0.00538mmHg at 25°C
• Melting Point: 77 °C
• Refractive Index: 1.661
• Boiling Point: 283.5°Cat760mmHg
• PKA: -1.31±0.45(Predicted)
• Flash Point: 125.3°C
• PSA: 38.92000
• Density: 1.742g/cm³
• LogP: 2.11770
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 211.95853
• Heavy Atom Count: 11
• Complexity: 144

Purity/Quality:

98%Min ^*data from raw suppliers

4-(Bromomethyl)benzo[C][1,2,5]oxadiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xn
• Statements: 36/37/38-22
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=NON=C2C(=C1)CBr

Technology Process of 4-(Bromomethyl)-2,1,3-benzoxadiazole

There total 6 articles about 4-(Bromomethyl)-2,1,3-benzoxadiazole 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: 77.6%

4-methylbenzimidazole (4887-83-6) → 4-(bromomethyl)benzo[c][1,2,5]oxadiazole (32863-30-2)

Guidance literature:

With tetrachloromethane; N-Bromosuccinimide; dibenzoyl peroxide; at 80 - 85 ℃;

Reference yield: 75.0%

4-methyl-benzo[1,2,5]oxadiazole (29091-40-5) → 4-(bromomethyl)benzo[c][1,2,5]oxadiazole (32863-30-2)

Guidance literature:

With N-Bromosuccinimide; Perbenzoic acid; In tetrachloromethane; for 6h; Heating;

Reference yield:

4-methylbenzofurazan oxide (3523-86-2) → 4-(bromomethyl)benzo[c][1,2,5]oxadiazole (32863-30-2)

Guidance literature:

Multi-step reaction with 2 steps

1: triethyl phosphite / ethanol / 0.5 h / Heating

2: N-bromosuccinimide; benzoyl peroxide / CCl₄ / 18 h / Heating

With N-Bromosuccinimide; triethyl phosphite; dibenzoyl peroxide; In tetrachloromethane; ethanol;

DOI:10.1016/S0968-0896(02)00544-8

upstream raw materials:

4-methyl-benzo[1,2,5]oxadiazole

4-methylbenzofurazan oxide

2-methyl-6-nitroazidobenzene

4-methylbenzimidazole

Downstream raw materials:

4-hydroxymethylbenzofurazan

darodipine

2-acetyl-3-benzofurazan-4-yl-acrylic acid methyl ester

benzo[c][1,2,5]oxadiazole-4-carbaldehyde

Refernces

• 1、 -. "A preparation containing [...] method for synthesizing of antihypertensive medicines we surround class". Paragraph 0028-0030. . Retrieved 2017/01/17.
• 2、 -. "New analogs of nitrobenzylthioinosine". Page/Page column 26-27. . Retrieved 2010/11/29.