Description

4,5-Difluoro-2-methylbenzoic acid (CAS No. 183237-86-7) is a high-purity fluorinated benzoic acid derivative with the molecular formula C₈H₆F₂O₂. This compound features a benzoic acid core substituted with two fluorine atoms at the 4 and 5 positions and a methyl group at the 2 position, 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. Store in a cool, dry place under inert conditions to ensure stability. Suitable for use in Suzuki couplings, peptide synthesis, and as a building block for fluorinated liquid crystals or bioactive molecules.

Properties

• CAS Number: 183237-86-7
• Complexity: 184
• IUPAC Name: 4,5-difluoro-2-methyl-benzoic acid
• InChI: InChI=1S/C8H6F2O2/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
• InChI Key: LDMHYYGJZWDBQL-UHFFFAOYSA-N
• Exact Mass: 172.03358575
• Molecular Formula: C8H6F2O2
• Molecular Weight: 172.13
• SMILES: CC1=CC(=C(C=C1C(=O)O)F)F
• Topological: 37.3
• Monoisotopic Mass: 172.03358575
• Synonyms: 4,5-Difluoro-2-methylbenzoic acid, 183237-86-7, DTXSID50590865, DTXCID40541629, 630-277-9, Benzoic acid, 4,5-difluoro-2-methyl-, MFCD08062377, 4,5-Difluoro-2-methylbenzoicacid, 3,4-Difluoro-6-methylbenzoic acid, SCHEMBL27887, LDMHYYGJZWDBQL-UHFFFAOYSA-N, BBL101235, SBB065043, STL555031, AKOS005257585, CS-W017619, FD67783, SS-4656, AC-25589, SY018280, 4,5-difluoro-2-methylbenzoic acid, AldrichCPR

Application

4,5-Difluoro-2-methylbenzoic acid is widely used as a key intermediate in the synthesis of fluorinated pharmaceuticals, particularly in the development of kinase inhibitors and anti-inflammatory agents. Its electron-withdrawing fluorine atoms enhance binding affinity in drug-receptor interactions. Researchers also employ it in agrochemical studies to create novel herbicides with improved selectivity. Additionally, it serves as a precursor for fluorinated polymers and advanced materials requiring tailored electronic properties.

Safety and Hazards

GHS Hazard Statements

• H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (87.5%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (87.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (87.5%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (25%)
• Skin Irrit. 2 (87.5%)
• Eye Irrit. 2 (87.5%)
• STOT SE 3 (87.5%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.