3-Bromothiobenzamide

Base Information

• Chemical Name: 3-Bromothiobenzamide
• CAS No.: 2227-62-5
• Molecular Formula: C7H6BrNS
• Molecular Weight: 216.101
• Hs Code.: 2930909090
• European Community (EC) Number: 622-602-8
• DSSTox Substance ID: DTXSID40176814
• Nikkaji Number: J2.672.717K
• Wikidata: Q83047120
• Mol file: 2227-62-5.mol

Synonyms:3-Bromothiobenzamide;2227-62-5;3-Bromobenzenecarbothioamide;3-BROMOBENZOTHIOAMIDE;Benzenecarbothioamide, 3-bromo-;3-BROMOBENZENE-1-CARBOTHIOAMIDE;Benzenecarbothioamide,3-bromo-;3-Bromothiobenzamide, 97%;C7-H6-Br-N-S;SCHEMBL2221662;DTXSID40176814;YCFFEUUASMKLDX-UHFFFAOYSA-N;HMS1759D14;CAA22762;MFCD04973313;AKOS001060926;AB21268;AS-44297;FT-0634150;EN300-09729;A816078;J-014621;Z56985752;4-amino-N-(2-methoxyquinazolin-4-yl)benzenesulfonamide

Chemical Property of 3-Bromothiobenzamide

Chemical Property:

• Vapor Pressure: 0.000693mmHg at 25°C
• Melting Point: 118-121 °C
• Refractive Index: 1.683
• Boiling Point: 308.1 °C at 760 mmHg
• PKA: 12.45±0.29(Predicted)
• Flash Point: 140.2 °C
• PSA: 58.11000
• Density: 1.634 g/cm³
• LogP: 2.78360
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 214.94043
• Heavy Atom Count: 10
• Complexity: 138

Purity/Quality:

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

3-Bromobenzenecarbothioamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-43-22
• Safety Statements: 26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 3-Bromothiobenzamide

There total 9 articles about 3-Bromothiobenzamide 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: 98.0%

3-cyanobromobenzene (6952-59-6) → 3-bromothiobenzamide (2227-62-5)

Guidance literature:

3-cyanobromobenzene; With Lawessons reagent; boron trifluoride diethyl etherate; In diethyl ether; toluene; at 50 ℃; for 14h; Inert atmosphere;

With sodium hydrogencarbonate; In diethyl ether; toluene; at 20 ℃; for 0.333333h; Inert atmosphere;

DOI:10.1055/s-0028-1083253

Reference yield: 71.0%

3-bromobenzamide (22726-00-7) → 3-bromothiobenzamide (2227-62-5)

Guidance literature:

With Lawessons reagent; In tetrahydrofuran; at 20 ℃; for 16h;

Reference yield:

C11H15BrNO2PS2 → 3-bromothiobenzamide (2227-62-5)

Guidance literature:

With water; at 90 ℃; Green chemistry;

DOI:10.1080/00397911.2013.808350

upstream raw materials:

3-cyanobromobenzene

3-bromobenzamide

m-bromobenzoic acid

m-bromobenzoic aldehyde

Downstream raw materials:

2-(3-bromophenyl)thiazole

ethyl [2-(3-bromophenyl)thiazol-4-yl]acetate

2-{2-[2-(3-bromo-phenyl)-thiazol-4-yl]-ethyl}-isoindole-1,3-dione

2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)thiazole

Refernces

• 1、 Wang, Hui,Xie, Shihua,Zhu, Hongjun,Zhuo, Liang. "Aerobic Visible-Light Induced Intermolecular S?N Bond Construction: Synthesis of 1,2,4-Thiadiazoles from Thioamides under Photosensitizer-Free Conditions". supporting information. p. 3398 - 3402. Retrieved 2021/06/25.
• 2、 Khan, Mahmood-ul-Hassan,Hameed, Shahid,Akhtar, Tashfeen,Al-Masoudi, Najim A.,Al-Masoudi, Wasfi A.,Jones, Peter G.,Pannecouque, Christophe. "Synthesis, crystal structure, anti-HIV, and antiproliferative activity of new oxadiazole and thiazole analogs". . p. 2399 - 2409. Retrieved 2016/10/25.