Description

4-Chloro-1-(chloromethyl)-2-fluorobenzene (CAS No. 87417-71-8) is a high-purity halogenated aromatic compound with the molecular formula C₇H₅Cl₂F. This versatile intermediate features a benzyl chloride group and fluorine/chlorine substitutions, making it ideal for nucleophilic displacement reactions, cross-coupling chemistry, and pharmaceutical synthesis. Offered as a clear to pale yellow liquid (or low-melting solid) with ≥95% purity by GC analysis, it is packaged under inert gas in amber glass bottles to ensure stability. Suitable for use in Suzuki-Miyaura couplings, Grignard reactions, and as a building block for agrochemicals or bioactive molecules. NMR, HPLC, and MS data available upon request. Store at 2-8°C in a well-ventilated area away from bases and nucleophiles.

Properties

• CAS Number: 87417-71-8
• Complexity: 108
• IUPAC Name: 4-chloro-1-(chloromethyl)-2-fluoro-benzene
• InChI: InChI=1S/C7H5Cl2F/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2
• InChI Key: CMGAVHMLDNAXBU-UHFFFAOYSA-N
• Exact Mass: 177.9752337
• Molecular Formula: C7H5Cl2F
• Molecular Weight: 179.02
• SMILES: C1=CC(=C(C=C1Cl)F)CCl
• Monoisotopic Mass: 177.9752337
• Synonyms: 87417-71-8, 4-chloro-1-(chloromethyl)-2-fluorobenzene, DTXSID20564952, DTXCID80515728, 4-CHLORO-2-FLUOROBENZYL CHLORIDE, MFCD03412453, Benzene, 4-chloro-1-(chloromethyl)-2-fluoro-, SCHEMBL5330355, CMGAVHMLDNAXBU-UHFFFAOYSA-N, SBB089504, 4-chloro-1-(chloromethyl)-2-fluorobenzene, alpha,4-dichloro-2-fluorotoluene, AKOS009359234, 4-chloro-1-chloromethyl-2-fluoro-benzene, AS-19692, SY316746, DB-021889, 4-Chloro-1-(chloromethyl)-2-fluorobenzene;, EN300-1983096

Application

This compound serves as a key intermediate in pharmaceutical synthesis, particularly for fluorinated drug candidates targeting CNS disorders. Its dual reactive sites (benzyl chloride and aryl halides) enable sequential functionalization in palladium-catalyzed cross-couplings. Researchers also utilize it to develop liquid crystal materials and agrochemicals due to its stable aromatic fluorine substitution. The electron-withdrawing chloro/fluoro pattern enhances electrophilicity for SNAr reactions.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Corr. 1B (100%)
• STOT SE 3 (100%)

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