3-Nitrobenzoyl bromide

Base Information

• Chemical Name: 3-Nitrobenzoyl bromide
• CAS No.: 13277-62-8
• Molecular Formula: C7H4 Br N O3
• Molecular Weight: 230.018
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID40576017
• Nikkaji Number: J1.044.220F
• Wikidata: Q82465524
• Mol file: 13277-62-8.mol

Synonyms:3-NITROBENZOYL BROMIDE;13277-62-8;Benzoyl bromide, 3-nitro-;3-nitro-benzoyl bromide;SCHEMBL2199368;DTXSID40576017;YPLWRVLXVBKSIU-UHFFFAOYSA-N

Chemical Property of 3-Nitrobenzoyl bromide

Chemical Property:

• Melting Point: 42-43 °C(Solv: carbon tetrachloride (56-23-5))
• Boiling Point: 165-167 °C(Press: 18 Torr)
• PSA: 62.89000
• Density: 1.776±0.06 g/cm3(Predicted)
• LogP: 2.65310
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 228.93746
• Heavy Atom Count: 12
• Complexity: 201

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)Br

Technology Process of 3-Nitrobenzoyl bromide

There total 3 articles about 3-Nitrobenzoyl bromide 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:

3-nitrobenzoic acid (121-92-6) → m-nitrobenzoyl bromide (13277-62-8)

Guidance literature:

With ethyl tribromoacetate; triphenylphosphine; In dichloromethane; at 20 ℃; for 3h;

DOI:10.1016/j.tetlet.2006.06.013

Reference yield:

→ m-nitrobenzoyl bromide (13277-62-8)

Guidance literature:

With phosphorus pentabromide; benzene;

Reference yield:

Oxalyl bromide (15219-34-8) → m-nitrobenzoyl bromide (13277-62-8)

Guidance literature:

With benzene;

upstream raw materials:

Oxalyl bromide

3-nitrobenzoic acid

Downstream raw materials:

methyl 3-nitrobenzoate

N-cyclohexyl-3-nitrobenzamide

N-(3-nitrophenyl)-3-nitrobenzamide

3-nitroanilinium bromide

Refernces

• 1、 Kang, Dong Ho,Joo, Tae Young,Lee, Eun Hwa,Chaysripongkul, Skaydaw,Chavasiri, Warinthorn,Jang, Doo Ok. "A mild and efficient reaction for conversion of carboxylic acids into acid bromides with ethyl tribromoacetate/triphenylphosphine under acid-free conditions". . p. 5693 - 5696. Retrieved 2007/10/03.