Description

2-(Difluoromethylsulfanyl)isoindole-1,3-dione (CAS No. 1805773-37-8) is a high-purity fluorinated organic compound with the molecular formula C₉H₅F₂NO₂S. This specialized chemical features a difluoromethylsulfanyl group attached to an isoindole-1,3-dione core, making it a valuable intermediate for pharmaceutical and agrochemical research. With a molecular weight of 229.20 g/mol, it is supplied as a crystalline solid with >95% purity (HPLC). Ideal for use in nucleophilic substitution reactions, cross-coupling chemistry, and as a building block for bioactive molecules. Store under inert conditions at 2-8°C to ensure stability.

Properties

• CAS Number: 1805773-37-8
• Complexity: 274
• IUPAC Name: 2-(difluoromethylsulfanyl)isoindoline-1,3-dione
• InChI: InChI=1S/C9H5F2NO2S/c10-9(11)15-12-7(13)5-3-1-2-4-6(5)8(12)14/h1-4,9H
• InChI Key: OQBMFKJNYUEAIV-UHFFFAOYSA-N
• Exact Mass: 229.00090590
• Molecular Formula: C9H5F2NO2S
• Molecular Weight: 229.21
• SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)SC(F)F
• Topological: 62.7
• Monoisotopic Mass: 229.00090590
• Synonyms: 1H-Isoindole-1,3(2H)-dione, 2-[(difluoromethyl)thio]-, 2-(Difluoromethylsulfanyl)isoindole-1,3-dione, 1H-Isoindole-1,3(2H)-dione, 2-((difluoromethyl)thio)-, 958-026-1, 1805773-37-8, N-(Difluoromethylthio)phthalimide, SCHEMBL20483090, OQBMFKJNYUEAIV-UHFFFAOYSA-N, DTXSID901215227, MFCD32066858, CS-0499212, 2-((Difluoromethyl)thio)isoindoline-1,3-dione, G64098

Application

2-(Difluoromethylsulfanyl)isoindole-1,3-dione serves as a key synthon in medicinal chemistry for the development of fluorinated drug candidates. Its reactive difluoromethylthio (-SCF₂H) moiety enables incorporation into protease inhibitors and kinase-targeting compounds. Researchers utilize this compound to introduce fluorine atoms into heterocyclic scaffolds, enhancing metabolic stability and bioavailability. It is also employed in materials science for creating fluorinated polymers with unique electronic properties.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (100%)
• STOT SE 3 (100%)

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