Description

4-(Chloromethyl)benzonitrile (CAS: 874-86-2) is a high-purity organic compound with the molecular formula C₈H₆ClN, widely utilized in pharmaceutical and chemical synthesis. This versatile reagent features a chloromethyl group (-CH₂Cl) and a nitrile (-CN) functional group on a benzene ring, making it a valuable intermediate for nucleophilic substitution reactions, cross-coupling, and heterocycle formation. With a purity of ≥97%, it is ideal for research applications requiring precise control over molecular architecture. Packaged under inert conditions to ensure stability, it is compatible with Grignard reactions, Suzuki-Miyaura couplings, and other organometallic transformations. Suitable for laboratory and industrial-scale synthesis, this compound is rigorously tested for consistency and performance.

Properties

• CAS Number: 874-86-2
• Complexity: 139
• IUPAC Name: 4-(chloromethyl)benzonitrile
• InChI: InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
• InChI Key: LOQLDQJTSMKBJU-UHFFFAOYSA-N
• Exact Mass: 151.0188769
• Molecular Formula: C8H6ClN
• Molecular Weight: 151.59
• SMILES: C1=CC(=CC=C1CCl)C#N
• Topological: 23.8
• Monoisotopic Mass: 151.0188769
• Synonyms: 4-(Chloromethyl)benzonitrile, 874-86-2, 4-Cyanobenzyl Chloride, p-Cyanobenzyl chloride, NSC 6307, CCRIS 5103, EINECS 212-869-5, NSC 44855, DTXSID20236329, DTXCID70158820, 212-869-5, 4-(Chloromethyl)tolunitrile, 4-Chloromethylbenzonitrile, 4-Chloromethyl-benzonitrile, Benzonitrile, 4-(chloromethyl)-, 3-Cyanobenzylchloride, alpha-Chloro-p-tolunitrile, NSC-6307, NSC-44855, 4-(chloromethyl)benzenecarbonitrile, MFCD00019761, 4-cyanobenzylchloride, a-Chloro-p-tolunitrile, ES52GBM5WR, alpha-chloro-4-tolunitrile, p-Tolunitrile, alpha-chloro-, SCHEMBL200142, (4-Cyanophenyl)methyl chloride, 4-(Chloromethyl)benzonitrile #, 4-(CH2Cl)-C6H4-CN, NSC6307, NSC44855, BBL012561, SBB012810, STK743375, AKOS000294854, CS-W004115, FC37868, 4-(Chloromethyl)benzonitrile, >=97.0%, AS-10819, ST4128418, C1985, NS00039196, EN300-01725, F0001-2176

4-(Chloromethyl)benzonitrile is primarily employed as a key intermediate in the synthesis of active pharmaceutical ingredients (APIs), agrochemicals, and specialty chemicals. Its reactive chloromethyl group enables facile alkylation of nucleophiles, while the nitrile moiety can be further functionalized into amines, carboxylic acids, or tetrazoles. Researchers leverage this compound in medicinal chemistry for scaffold diversification and prodrug development. It also serves as a precursor for liquid crystal materials and polymer modifiers.

Safety and Hazards

GHS Hazard Statements

• H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Precautionary Statements

• P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (97.7%)
• Skin Corr. 1B (100%)

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