Description

1-Chloro-2-fluoro-4-methylbenzene (CAS No. 5527-94-6) is a high-purity halogenated aromatic compound with the molecular formula C₇H₆ClF. This specialty chemical is rigorously synthesized and purified to meet the stringent demands of pharmaceutical, agrochemical, and materials science research. Its unique structure, featuring chloro, fluoro, and methyl substituents on a benzene ring, makes it a versatile intermediate for regioselective functionalization and cross-coupling reactions. Available in >98% purity (GC), it is supplied in amber glass bottles under inert atmosphere to ensure stability. Technical data including ¹H/¹³C NMR spectra, GC-MS chromatograms, and safety documentation are provided. Ideal for:

• Organofluorine chemistry development
• Ligand design for catalytic systems
• Building block for liquid crystal materials

Properties

• CAS Number: 5527-94-6
• Complexity: 94.9
• IUPAC Name: 1-chloro-2-fluoro-4-methyl-benzene
• InChI: InChI=1S/C7H6ClF/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChI Key: MHXNHUSVBYUTJL-UHFFFAOYSA-N
• Exact Mass: 144.0142060
• Molecular Formula: C7H6ClF
• Molecular Weight: 144.57
• SMILES: CC1=CC(=C(C=C1)Cl)F
• Monoisotopic Mass: 144.0142060
• Synonyms: 5527-94-6, 1-chloro-2-fluoro-4-methylbenzene, 611-246-9, 4-Chloro-3-fluorotoluene, 3-Fluoro-4-chlorotoluene, Benzene,1-chloro-2-fluoro-4-methyl-, MFCD00143295, 1-chloro-2-fluoro-4-methyl-benzene, SCHEMBL170493, SCHEMBL712298, SCHEMBL2095054, SCHEMBL2095056, SCHEMBL2346201, SCHEMBL2349035, SCHEMBL2349734, DTXSID00371464, MHXNHUSVBYUTJL-UHFFFAOYSA-N, SBB086381, AKOS005063637, AC-7434, CS-W002425, GS-3650, SY013910, DB-024128, EN300-109502

Application

This compound serves as a key precursor in the synthesis of fluorinated active pharmaceutical ingredients (APIs), particularly those requiring selective aromatic substitutions. Researchers utilize its reactivity in Suzuki-Miyaura and Buchwald-Hartwig couplings to construct complex heterocycles. The electron-withdrawing effects of the halogen groups make it valuable for developing agrochemicals with enhanced bioactivity. In materials science, it’s employed to modify polymer backbones for improved thermal stability.

Safety and Hazards

GHS Hazard Statements

• H226 (83.3%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (83.3%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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