Description

3,5-Dichloro-2,4-difluorobenzoyl fluoride (CAS No. 101513-70-6) is a highly specialized fluorinated aromatic compound with the molecular formula C₇HCl₂F₃O. This organofluorine reagent is characterized by its unique structure featuring dichloro and difluoro substitutions on the benzene ring, along with a reactive benzoyl fluoride functional group. The compound is supplied as a high-purity material suitable for advanced synthetic applications in pharmaceutical and agrochemical research. Its distinct electronic properties make it particularly valuable as a building block for the synthesis of complex molecules requiring precise halogen positioning. Careful handling is recommended due to the reactivity of the acyl fluoride moiety.

Properties

• CAS Number: 101513-70-6
• Complexity: 214
• IUPAC Name: 3,5-dichloro-2,4-difluoro-benzoyl fluoride
• InChI: InChI=1S/C7HCl2F3O/c8-3-1-2(7(12)13)5(10)4(9)6(3)11/h1H
• InChI Key: VWNMVYACOKCDLR-UHFFFAOYSA-N
• Exact Mass: 227.9356545
• Molecular Formula: C7HCl2F3O
• Molecular Weight: 228.98
• SMILES: C1=C(C(=C(C(=C1Cl)F)Cl)F)C(=O)F
• Topological: 17.1
• Monoisotopic Mass: 227.9356545
• Synonyms: 3,5-Dichloro-2,4-difluorobenzoyl fluoride, 101513-70-6, DTXSID90420177, EC 401-800-6, DTXCID40371024, 401-800-6, 3,5-Dichloro-2,4-difluoro-benzoyl fluoride, MFCD00270759, 3,5-Dichloro-2,4-difluorobenzoylfluoride, 3,5-Dichloro-2,4-difluoro-benzoylfluoride, SCHEMBL5591588, 2,4-difluoro-3,5-dichlorobenzoyl fluoride, NS00002755

Application

This compound serves as a key intermediate in the synthesis of advanced pharmaceutical compounds, particularly those requiring specific halogen patterns for bioactivity. Researchers utilize its reactive benzoyl fluoride group for nucleophilic substitution reactions in medicinal chemistry applications. The carefully positioned chlorine and fluorine atoms make it valuable for developing PET radiotracers and other imaging agents. In material science, it finds use as a precursor for specialty polymers with unique electronic properties.

Safety and Hazards

GHS Hazard Statements

• H302: Harmful if swallowed [Warning Acute toxicity, oral]
• H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
• H331: Toxic if inhaled [Danger Acute toxicity, inhalation]
• H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (93%)
• Skin Corr. 1B (100%)
• Skin Sens. 1 (100%)
• Eye Dam. 1 (93%)
• Acute Tox. 3 (100%)
• Aquatic Chronic 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.