Description

3-Fluoro-4-formylbenzonitrile (CAS: 105942-10-7) is a high-purity organic compound with the molecular formula C₈H₄FNO, widely used as a versatile building block in pharmaceutical, agrochemical, and materials science research. This fine chemical features both a formyl (-CHO) and a nitrile (-CN) functional group on a fluorinated benzene ring, enabling diverse reactivity for heterocyclic synthesis and cross-coupling reactions. With a purity grade of ≥98% (HPLC), it is supplied as a white to off-white crystalline powder under inert packaging to ensure stability. Ideal for Suzuki-Miyaura couplings, reductive aminations, and as a precursor for fluorinated liquid crystals or OLED materials. Available in research quantities (100mg to 1kg) with optional GMP-grade customization.

• CAS: 105942-10-7
• MF: C₈H₄FNO
• MW: 149.12 g/mol
• Storage: 2-8°C under argon
• Hazard Codes: Xi (Irritant)

Properties

• CAS Number: 105942-10-7
• Complexity: 196
• IUPAC Name: 3-fluoro-4-formyl-benzonitrile
• InChI: InChI=1S/C8H4FNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5H
• InChI Key: QXHUSGWCFSXQMF-UHFFFAOYSA-N
• Exact Mass: 149.027691913
• Molecular Formula: C8H4FNO
• Molecular Weight: 149.12
• SMILES: C1=CC(=C(C=C1C#N)F)C=O
• Topological: 40.9
• Monoisotopic Mass: 149.027691913
• Synonyms: 105942-10-7, 3-fluoro-4-formylbenzonitrile, 690-061-5, 4-Cyano-2-fluorobenzaldehyde, 2-FLUORO-4-CYANOBENZALDEHYDE, 3-fluoro-4-formyl-benzonitrile, MFCD07368786, Benzonitrile, 3-fluoro-4-formyl-, Benzonitrile, 3-fluoro-4-formyl- (9CI), SCHEMBL124629, SCHEMBL6212888, DTXSID90382463, QXHUSGWCFSXQMF-UHFFFAOYSA-N, BCP22671, 3-fluoro-4-formylbenzenecarbonitrile, BBL100719, CL8345, SBB063821, STL554513, AKOS005255548, AB32080, CS-W004827, PS-8929, AC-22647, SY041967, DB-006789, EN300-107978, Z1201624059

3-Fluoro-4-formylbenzonitrile serves as a key intermediate in the synthesis of fluorinated bioactive molecules, particularly kinase inhibitors and antimicrobial agents. Its dual functional groups allow efficient conversion to Schiff bases or heterocycles like quinazolines. Researchers utilize it in PET tracer development due to the fluorine-19 isotope’s NMR utility. In material science, it acts as a monomer for fluorinated polyimides with enhanced thermal stability. Compatible with Pd-catalyzed reactions for constructing complex aromatic systems.

Safety and Hazards

GHS Hazard Statements

• H301+H311+H331 (25%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (50%): 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 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (50%)
• Acute Tox. 4 (50%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (50%)
• STOT SE 3 (100%)

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