Description

3,4-Difluoro-2-methylbenzoic acid (CAS No. 157652-31-8) is a high-purity fluorinated aromatic carboxylic acid with the molecular formula C₈H₆F₂O₂. This compound is characterized by its two fluorine substituents at the 3- and 4-positions and a methyl group at the 2-position of the benzoic acid ring, offering unique electronic and steric properties for advanced synthetic applications. It is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC), ideal for pharmaceutical intermediates, agrochemical research, and material science. Suitable for use in Suzuki coupling, esterification, and other derivatization reactions. Store in a cool, dry place under inert conditions to ensure stability.

Properties

• CAS Number: 157652-31-8
• Complexity: 184
• IUPAC Name: 3,4-difluoro-2-methyl-benzoic acid
• InChI: InChI=1S/C8H6F2O2/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3H,1H3,(H,11,12)
• InChI Key: AGUUCAUQWFAFPR-UHFFFAOYSA-N
• Exact Mass: 172.03358575
• Molecular Formula: C8H6F2O2
• Molecular Weight: 172.13
• SMILES: CC1=C(C=CC(=C1F)F)C(=O)O
• Topological: 37.3
• Monoisotopic Mass: 172.03358575
• Synonyms: 3,4-Difluoro-2-methylbenzoic acid, 157652-31-8, DTXSID60478307, DTXCID60429117, 642-736-0, Benzoic acid, 3,4-difluoro-2-methyl-, MFCD07777153, 3,4-Difluoro-2-methylbenzoicacid, 3,4-Difluoro-2-methyl-benzoic acid, SCHEMBL107175, AGUUCAUQWFAFPR-UHFFFAOYSA-N, BBL103265, STL557075, AKOS005255149, CS-W017618, GS-3670, AC-26932, SY110167, DB-031576, EN300-107964

Application

3,4-Difluoro-2-methylbenzoic acid is widely used as a key intermediate in the synthesis of active pharmaceutical ingredients (APIs) and agrochemicals. Its fluorinated aromatic structure enhances bioavailability and metabolic stability in drug design. Researchers also employ it in the development of liquid crystal materials and specialty polymers due to its rigid, polar framework. The compound’s reactivity makes it valuable for cross-coupling reactions in medicinal chemistry.

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 (100%): 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. 2A (100%)
• STOT SE 3 (100%)

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