Description

2-Fluoro-5-methanesulfonyl-benzoic acid (CAS No. 247569-56-8) is a high-purity fluorinated benzoic acid derivative with a molecular formula of C₈H₇FO₄S. This compound features a fluorine substituent at the 2-position and a methanesulfonyl group at the 5-position of the benzoic acid ring, making it a valuable intermediate for pharmaceutical and agrochemical synthesis. Its IUPAC name is 2-fluoro-5-methylsulfonylbenzoic acid, and it is characterized by its white to off-white crystalline powder appearance. With a molecular weight of 218.20 g/mol, this reagent is ideal for researchers requiring precise fluorinated building blocks for drug discovery, material science, and specialty chemical applications. Store in a cool, dry place under inert conditions to ensure stability.

Properties

• CAS Number: 247569-56-8
• Complexity: 319
• IUPAC Name: 2-fluoro-5-methylsulfonyl-benzoic acid
• InChI: InChI=1S/C8H7FO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChI Key: ACBAHAXPEQHVHO-UHFFFAOYSA-N
• Exact Mass: 218.00490804
• Molecular Formula: C8H7FO4S
• Molecular Weight: 218.20
• SMILES: CS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)O
• Topological: 79.8
• Monoisotopic Mass: 218.00490804
• Synonyms: 2-FLUORO-5-(METHYLSULFONYL)BENZOIC ACID, 2-Fluoro-5-methanesulfonyl-benzoic acid, EC 689-137-0, 689-137-0, 247569-56-8, 2-fluoro-5-methanesulfonylbenzoic acid, 2-fluoro-5-methylsulfonylbenzoic acid, 2-Fluoro-5-(methanesulfonyl)benzoic acid, Benzoic acid, 2-fluoro-5-(methylsulfonyl)-, 2-Fluoro-5-(methylsulphonyl)benzoic acid, MFCD11179900, 2-Fluoro-5-methanesulfonyl benzoic acid, SCHEMBL619999, DTXSID70625845, ACBAHAXPEQHVHO-UHFFFAOYSA-N, CS-M2064, XJA56956, AKOS008122283, 2-fluoro-5-(Methylsurfonyl)benzoic acid, AC-30717, BS-13964, SY018112, DB-093787, NS00008809, EN300-51706, 2-FLUORO-5-(METHYLSULFONYL)BENZOICACID, Z381376378

Application

2-Fluoro-5-methanesulfonyl-benzoic acid is widely used as a key intermediate in the synthesis of bioactive molecules, particularly in the development of pharmaceuticals targeting inflammation and central nervous system disorders. Its reactive carboxylic acid and sulfonyl groups enable facile derivatization for structure-activity relationship (SAR) studies. Researchers also employ this compound in cross-coupling reactions to construct complex heterocycles for agrochemical and material science applications.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Acute Tox. 4 (66.7%)
• Skin Irrit. 2 (33.3%)
• Eye Irrit. 2A (33.3%)
• Acute Tox. 4 (66.7%)
• STOT SE 3 (33.3%)

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