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4-Cyanobenzyl bromide
1. Basic Information
Name: 4-Cyanobenzyl bromide
Alias: 4-(Bromomethyl)benzonitrile
CAS No.: 17201-43-3
Molecular Formula: C8H6BrN
Molecular Weight: 196.04
Category: Aromatic alkyl bromide pharmaceutical intermediate, active alkylating reagent, fine chemical synthesis building block
2. Physical and Chemical Properties
Physical Properties
- Appearance: White to off-white crystalline solid
- Odor: Strong pungent irritating alkyl halide odor
- Solubility: Soluble in DCM, chloroform, THF, DMF, hot ethanol, toluene; slightly soluble in cold methanol; insoluble in water, petroleum ether, hexane
- Melting Point: 114–118 ℃
- Density (predicted): 1.48 g/cm3
- Hygroscopy: Non-hygroscopic under normal air humidity
- Aqueous property: Neutral molecule; benzyl bromide group slowly hydrolyzes in hot water to generate hydroxymethyl benzonitrile and hydrogen bromide
Chemical Properties
- Molecular structure: Benzene ring with para-substituted cyano group and bromomethyl group; benzyl bromide is highly active SN2 reaction site, cyano group can be converted to amide, carboxylic acid, amine heterocycles
- Nucleophilic substitution reaction: Reacts rapidly with amines, thiols, alcohols, enolates to construct drug side chains; widely used for alkylation of heterocyclic cores
- Cyano derivatization: Cyano can be hydrolyzed, reduced, cyclized to form tetrazole, carboxamide, amino methyl functional fragments
- Debromination risk: Strong reducing agents remove bromine to form methylbenzonitrile impurity
- Photodegradation: Highly light-sensitive; UV irradiation breaks C-Br bond, releases bromine radicals, product turns yellow-brown
- Thermal stability: Stable below 110 ℃; heating above melting point produces HBr gas and decomposition impurities
- Compatibility: Compatible with anhydrous aprotic solvents; incompatible with strong alkali, ammonia, primary/secondary amines, strong oxidants
3. Main Application Fields
1. Pharmaceutical Synthetic Intermediate (Core Application)
Key alkylating raw material for antihypertensive, anti-inflammatory, anti-tumor small molecule APIs; para-cyanobenzyl fragment is common structural motif in many targeted drugs
2. Organic Synthesis Laboratory Reagent
Universal benzylation reagent for construction of nitrogen/sulfur heterocyclic compounds, chiral amine derivatives
3. Pesticide & Dye Intermediate
Precursor for cyano-substituted aromatic fungicides, fluorescent dye chromophore building blocks
4. Quality Specification Table
| Test Item | Standard Specification |
| CAS Number | 17201-43-3 |
| Molecular Formula | C8H6BrN |
| Appearance | Uniform white crystal without brown discoloration |
| HPLC Purity | Synthetic Intermediate Grade ≥98.5% |
| Melting Point | 114–118 ℃ |
| Water Content (KF) | ≤0.15% |
| Residue on Ignition | ≤0.10% |
| Free Bromide Ion | ≤0.10% |
| Single Unknown Impurity | ≤0.10% |
| Heavy Metals (Pb) | ≤10 ppm |
| Packaging | Nitrogen-filled amber light-proof aluminum foil vacuum bag; bulk 25kg light-shield PE lined fiber drum |
| Storage Condition | Hermetically sealed cool dry warehouse below 25 ℃, full light shielding, isolate alkaline materials and amines |
| Transportation Requirement | Light-sensitive corrosive benzyl bromide crystal, sealed light-proof moisture-proof packaging, separated from food, alkaline and amine chemicals |
| Shelf Life | 24 months under nitrogen vacuum sealed storage |
Safety Warning
Highly corrosive irritant brominated aromatic crystal. Dust severely irritates eyes, nasal cavity, throat and respiratory tract; skin contact causes burning erythema, blistering chemical dermatitis; contact with moisture releases corrosive hydrogen bromide vapor. All operations must be carried out in fully ventilated light-proof fume hood with gas dust respirator, UV-blocking splash goggles and thick chemical-resistant nitrile gloves. Strictly avoid light exposure, high temperature and contact with alkaline/amine substances. Waste liquid treated with sodium thiosulfate reduction then neutralization before discharge; solid waste classified as halogen-containing toxic organic hazardous waste for professional incineration disposal.
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