3-Bromobenzamide

Base Information

• Chemical Name: 3-Bromobenzamide
• CAS No.: 22726-00-7
• Molecular Formula: C7H6BrNO
• Molecular Weight: 200.035
• Hs Code.: 29242990
• NSC Number: 81217
• UNII: 694N917Z7T
• DSSTox Substance ID: DTXSID5022277
• Nikkaji Number: J1.245.411B
• Wikidata: Q27893908
• ChEMBL ID: CHEMBL122690
• Mol file: 22726-00-7.mol

Synonyms:3-Bromobenzamide;22726-00-7;Benzamide, 3-bromo-;m-Bromobenzamide;3-Bromo-benzamide;Benzamide, m-bromo-;MFCD00017127;CHEMBL122690;NSC-81217;694N917Z7T;3-bromophenylcarboxamide;3-bromobenzenecarboxamide;3-Bromobenzoic acid amide;SCHEMBL163949;DTXSID5022277;SCHEMBL16803128;UNII-694N917Z7T;NSC81217;BDBM50106197;NSC 81217;AKOS000193862;CS-W021882;MB00265;PS-3519;SY020170;LS-184973;B5178;FT-0615195;EN300-191942;A816327;AC-907/41484593;Q27893908;Z33546517

Chemical Property of 3-Bromobenzamide

Chemical Property:

• Vapor Pressure: 0.00136mmHg at 25°C
• Melting Point: 236-240°C
• Refractive Index: 1.605
• Boiling Point: 297.4 °C at 760 mmHg
• PKA: 15.38±0.50(Predicted)
• Flash Point: 133.6 °C
• PSA: 43.09000
• Density: 1.609 g/cm³
• LogP: 2.24830
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 198.96328
• Heavy Atom Count: 10
• Complexity: 138

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Bromobenzamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Bromobenzamide

There total 23 articles about 3-Bromobenzamide 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: 94.0%

3-bromobenzaldehyde oxime (51873-95-1,52739-46-5,32605-62-2) → 3-bromobenzamide (22726-00-7)

Guidance literature:

With C₅₅H₄₅ClN₅P₂Ru⁽¹⁺⁾*Cl^(1-); In water; at 110 ℃; for 12h; Sealed tube;

DOI:10.1039/c6ra07515k

Reference yield: 90.0%

m-bromobenzoic aldehyde (3132-99-8) → 3-bromobenzamide (22726-00-7)

Guidance literature:

With hydroxylamine hydrochloride; C₂₇H₂₇ClIrNO; sodium hydrogencarbonate; In dimethyl sulfoxide; at 50 ℃; for 6h;

DOI:10.1021/acs.inorgchem.0c02497

Reference yield: 90.0%

1-Bromo-3-iodobenzene (591-18-4) + carbon monoxide (201230-82-2) → 3-bromobenzamide (22726-00-7)

Guidance literature:

With ammonium hydroxide; 1,3,5,7-tetramethyl-2,4,8-trioxa-6-phenyl-6-phosphaadamantane; palladium diacetate; In toluene; at 120 ℃; for 20h; under 5171.62 Torr; Autoclave;

DOI:10.1016/j.tetlet.2013.07.143

upstream raw materials:

3-bromobenzoyl chloride

ethyl 3-bromobenzoate

3-bromo-N-nitrobenzamide

3-cyanobromobenzene

Downstream raw materials:

2,5-dibromobenzamide

benzamide

3-morpholin-4-ylbenzamide

3-bromo-N-nitrobenzamide

Refernces

• 1、 Sarma,Woronick. "-". . p. 170,171, 174. Retrieved 1972.
• 2、 -. "Efficient nitriding reagent and application thereof". Paragraph 0321-0323. . Retrieved 2021/03/31.
• 3、 Fan, Xiao-Nan,Deng, Wei,Liu, Zhen-Jiang,Yao, Zi-Jian. "Half-Sandwich Iridium Complexes for the One-Pot Synthesis of Amides: Preparation, Structure, and Diverse Catalytic Activity". . p. 16582 - 16590. Retrieved 2020/11/13.