Description

1,4-Difluoro-2-methyl-5-nitrobenzene (CAS No. 141412-60-4) is a high-purity aromatic compound with the molecular formula C₇H₅F₂NO₂, widely used in pharmaceutical and agrochemical research. This fluorinated nitrobenzene derivative features a methyl group and two fluorine atoms on the benzene ring, making it a versatile intermediate for organic synthesis, particularly in the development of fluorinated active pharmaceutical ingredients (APIs) and specialty chemicals. Its unique structure enables selective reactivity in nucleophilic aromatic substitution (S_NAr) reactions, cross-coupling, and reduction processes. Available in >98% purity (HPLC/GC), it is supplied in amber glass vials under inert gas to ensure stability. Ideal for medicinal chemistry, material science, and ligand design.

Properties

• CAS Number: 141412-60-4
• Complexity: 183
• IUPAC Name: 1,4-difluoro-2-methyl-5-nitro-benzene
• InChI: InChI=1S/C7H5F2NO2/c1-4-2-6(9)7(10(11)12)3-5(4)8/h2-3H,1H3
• InChI Key: ABWWQMGGJXKGBL-UHFFFAOYSA-N
• Exact Mass: 173.02883473
• Molecular Formula: C7H5F2NO2
• Molecular Weight: 173.12
• SMILES: CC1=CC(=C(C=C1F)[N+](=O)[O-])F
• Topological: 45.8
• Monoisotopic Mass: 173.02883473
• Synonyms: 1,4-difluoro-2-methyl-5-nitrobenzene, 141412-60-4, DTXSID20282407, DTXCID70233560, 834-036-0, 2,5-Difluoro-4-nitrotoluene, MFCD06200905, 1,4-difluoro-2-methyl-5-nitro-benzene, 2,5-Difluoro-4-methylnitrobenzene, 2,5-Difluoro-4-methyl nitrobenzene, BENZENE, 1,4-DIFLUORO-2-METHYL-5-NITRO-, 2,5-difluoro-4-methyinitrobenzene, NSC25759, 2,5-difluoro-1-methyl-4-nitrobenzene, SCHEMBL187542, SCHEMBL28025594, ABWWQMGGJXKGBL-UHFFFAOYSA-N, BCP24547, NSC-25759, SBB064313, AKOS005069259, AC-9711, CS-W003263, SY018800, DB-005068, D4806, 1,4-bis(fluoranyl)-2-methyl-5-nitro-benzene, EN300-174736, A807760, 10R-0045

1,4-Difluoro-2-methyl-5-nitrobenzene serves as a key building block in the synthesis of fluorinated heterocycles and bioactive molecules. It is employed in pharmaceutical research for modifying drug candidates to enhance metabolic stability and bioavailability. The compound is also used in agrochemical formulations and as a precursor for advanced materials like liquid crystals and OLED components. Its nitro group facilitates further functionalization via reduction to amines or conversion to other derivatives.

Safety and Hazards

GHS Hazard Statements

• H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (50%): 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 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (100%)
• STOT SE 3 (50%)

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