Description

1-(2,6-Difluorophenyl)ethan-1-one (CAS No. 13670-99-0) is a high-purity fluorinated aromatic ketone with the molecular formula C₈H₆F₂O. This compound is characterized by its two fluorine atoms at the ortho positions of the phenyl ring, which impart unique electronic and steric properties. It is a valuable intermediate in organic synthesis, particularly in the development of pharmaceuticals, agrochemicals, and specialty materials. The compound is supplied as a crystalline solid with ≥98% purity (GC), ensuring consistency for research and industrial applications. Proper storage under inert conditions is recommended to maintain stability.

Properties

• CAS Number: 13670-99-0
• Complexity: 148
• IUPAC Name: 1-(2,6-difluorophenyl)ethanone
• InChI: InChI=1S/C8H6F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
• InChI Key: VGIIILXIQLXVLC-UHFFFAOYSA-N
• Exact Mass: 156.03867113
• Molecular Formula: C8H6F2O
• Molecular Weight: 156.13
• SMILES: CC(=O)C1=C(C=CC=C1F)F
• Topological: 17.1
• Monoisotopic Mass: 156.03867113
• Synonyms: 13670-99-0, 1-(2,6-Difluorophenyl)ethanone, 1-(2,6-Difluorophenyl)ethan-1-one, EINECS 237-151-9, DTXSID10159891, DTXCID3082382, 237-151-9, 2′,6′-Difluoroacetophenone, 2,6-Difluoroacetophenone, Ethanone, 1-(2,6-difluorophenyl)-, MFCD00000328, Acetophenone, 2′,6′-difluoro-, 1-acetyl-2,6-difluorobenzene, 2-Difluoroacetophenone, 2′,6′-difluoro acetophenone, SCHEMBL167447, SCHEMBL2095659, 2′,6′-Difluoroacetophenone, 97%, 1-(2,6-Difluoro-phenyl)-ethanone, 1-(2,6-Difluorophenyl)ethanone #, FD2024, SBB006686, STL301827, AKOS000119779, AC-2459, CS-W001915, PS-8845, SY001308, DB-010911, D3559, NS00052627, ST50824552, EN300-18756, Z90122597, F0001-0464, InChI=1/C8H6F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H, 2 inverted exclamation mark ,6 inverted exclamation mark -Difluoroacetophenone

Application

1-(2,6-Difluorophenyl)ethan-1-one is widely used as a key building block in the synthesis of fluorinated drug candidates, particularly in anti-inflammatory and CNS-active compounds. Its electron-withdrawing fluorine atoms enhance reactivity in cross-coupling reactions, such as Suzuki-Miyaura couplings. The compound also serves as a precursor for liquid crystal materials and advanced polymers with tailored thermal stability. Researchers leverage its structural motif to study steric effects in catalytic transformations.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (98%)

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