Description

4-Bromo-3,5-difluoroanisole (CAS No. 202865-61-0) is a high-purity halogenated aromatic compound with the molecular formula C₇H₅BrF₂O. This specialty chemical, also known by its IUPAC name 2-bromo-1,3-difluoro-5-methoxybenzene, features a benzene ring substituted with bromo, fluoro, and methoxy functional groups at the 2, 1/3, and 5 positions respectively. Its unique structure makes it a valuable intermediate in pharmaceutical synthesis, agrochemical production, and advanced material research. The compound is supplied as a clear to pale yellow liquid (or low-melting solid) with ≥95% purity (GC), packaged under inert gas to ensure stability. Suitable for use in Suzuki couplings, nucleophilic substitutions, and other organometallic reactions. Store at 2-8°C in a tightly sealed container away from light and moisture.

Key Attributes:

• CAS: 202865-61-0
• Molecular Weight: 223.02 g/mol
• Boiling Point: ~210-215°C (estimated)
• Density: ~1.6 g/cm³ (predicted)
• Hazard Codes: Xi (Irritant)

Properties

• CAS Number: 202865-61-0
• Complexity: 122
• IUPAC Name: 2-bromo-1,3-difluoro-5-methoxy-benzene
• InChI: InChI=1S/C7H5BrF2O/c1-11-4-2-5(9)7(8)6(10)3-4/h2-3H,1H3
• InChI Key: GEJMNTXYFBBTFH-UHFFFAOYSA-N
• Exact Mass: 221.94918
• Molecular Formula: C7H5BrF2O
• Molecular Weight: 223.01
• SMILES: COC1=CC(=C(C(=C1)F)Br)F
• Topological: 9.2
• Monoisotopic Mass: 221.94918
• Synonyms: 4-Bromo-3,5-difluoroanisole, 202865-61-0, 2-Bromo-1,3-difluoro-5-methoxybenzene, DTXSID90369315, DTXCID00320351, 679-553-0, Benzene, 2-bromo-1,3-difluoro-5-methoxy-, 2-bromo-1,3-difluoro-5-methoxy-benzene, MFCD00143268, SCHEMBL1552502, 2,6-difluoro-4-methoxybromobenzene, 2,6-difluoro-4-methoxy-bromobenzene, BBL103668, SBB096411, STL557478, AKOS009158713, AC-1139, CS-W010462, AS-15680, DB-028745, B3392, ST50408584, EN300-1915586

Application

4-Bromo-3,5-difluoroanisole serves as a versatile building block in medicinal chemistry, particularly for introducing difluoromethoxy-substituted aromatic systems into drug candidates. It is employed in the synthesis of kinase inhibitors and CNS-active compounds where fluorine substitution modulates bioavailability. In materials science, this compound acts as a precursor for liquid crystals and OLED intermediates. The bromine moiety facilitates cross-coupling reactions for constructing complex heterocycles.

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 (16.7%): 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 (16.7%)

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