Description

3-Bromobenzenecarbothioamide (CAS No. 2227-62-5) is a high-purity organic compound with the molecular formula C₇H₆BrNS, widely utilized in pharmaceutical and agrochemical research. This thiobenzamide derivative features a bromine substituent at the meta-position, enhancing its reactivity in cross-coupling reactions and serving as a versatile intermediate in heterocyclic synthesis. With a molecular weight of 216.10 g/mol, it is supplied as a crystalline solid with >98% purity (HPLC), ensuring optimal performance in nucleophilic substitution, Suzuki-Miyaura couplings, and metal-catalyzed transformations. Ideal for medicinal chemistry, this compound is rigorously tested for impurities (≤0.5% by GC) and packaged under inert conditions to guarantee stability. Available in scalable quantities from milligrams to kilograms, it includes comprehensive analytical data (NMR, MS, FTIR) for quality verification.

Properties

• CAS Number: 2227-62-5
• Complexity: 138
• IUPAC Name: 3-bromobenzenecarbothioamide
• InChI: InChI=1S/C7H6BrNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
• InChI Key: YCFFEUUASMKLDX-UHFFFAOYSA-N
• Exact Mass: 214.94043
• Molecular Formula: C7H6BrNS
• Molecular Weight: 216.10
• SMILES: C1=CC(=CC(=C1)Br)C(=S)N
• Topological: 58.1
• Monoisotopic Mass: 214.94043
• Synonyms: 3-Bromothiobenzamide, 2227-62-5, 3-Bromobenzenecarbothioamide, Benzenecarbothioamide, 3-bromo-, DTXSID40176814, DTXCID1099305, 622-602-8, 3-BROMOBENZOTHIOAMIDE, MFCD04973313, 3-BROMOBENZENE-1-CARBOTHIOAMIDE, amino(3-bromophenyl)methane-1-thione, Benzenecarbothioamide,3-bromo-, 3-Bromothiobenzamide, 97%, SCHEMBL2221662, YCFFEUUASMKLDX-UHFFFAOYSA-N, HMS1759D14, CAA22762, SBB095206, AKOS001060926, AB21268, AS-44297, SY063723, DB-045864, ST51042052, EN300-09729, A10478, Z56985752

Application

3-Bromobenzenecarbothioamide serves as a critical building block in the synthesis of bioactive molecules, particularly in the development of kinase inhibitors and antimicrobial agents. Its bromine moiety enables efficient participation in palladium-catalyzed cross-coupling reactions to construct complex aryl-thioamide scaffolds. Researchers also employ it as a precursor for thiazole and benzothiazole derivatives in drug discovery programs.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Precautionary Statements

• P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Sens. 1 (97.5%)

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