Chemical Name: 4-Methoxy-3-Trifluoromethylbenzonitrile
Chemical Formula: C9H6F3NO
CAS Number: 115028-36-9
Synonyms: 3-Cyano-4-methoxybenzotrifluoride, 4-Methoxy-3-(trifluoromethyl)benzonitrile
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Recommended Use: Laboratory research, chemical synthesis, pharmaceutical intermediate
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GHS Classification: Acute Toxicity (Oral) Category 4, Eye Irritation Category 2A, Skin Irritation Category 2
Signal Word: Warning
Hazard Statements: Harmful if swallowed, causes skin irritation, causes serious eye irritation
Pictograms: Exclamation Mark
Precautionary Precautions: Avoid breathing dust or vapors, wash face and hands after handling, wear protective gloves/eye protection/face protection
Potential Health Effects: May cause irritation to eyes, respiratory tract, and skin; adverse effects may include headache, dizziness, gastrointestinal discomfort
Substance: 4-Methoxy-3-Trifluoromethylbenzonitrile
Percentage: ≥98% (by weight)
CAS Number: 115028-36-9
Impurities: Minor organic residues from synthesis, ≤2% (specific identities may vary by batch)
Eye Contact: Rinse cautiously with water for several minutes, remove contact lenses if present and easy, continue rinsing, seek medical advice
Skin Contact: Wash affected area with plenty of soap and water, remove contaminated clothing, get medical attention if irritation persists
Inhalation: Move person to fresh air, allow rest in position comfortable for breathing, seek medical help if symptoms develop
Ingestion: Rinse mouth with water, do not induce vomiting, seek medical attention immediately
General Information: Symptomatic and supportive medical treatment recommended, maintain adequate ventilation and monitor vital signs
Suitable Extinguishing Media: Foam, dry chemical powder, carbon dioxide, water spray
Unsuitable Extinguishing Media: Water jet
Specific Hazards: Combustion can produce irritant and toxic gases: hydrogen fluoride, carbon monoxide, carbon dioxide, nitrogen oxides
Protective Equipment: Wear self-contained breathing apparatus and full protective gear
Special Procedures: Cool containers exposed to fire with water spray, prevent runoff from entering drains and water sources
Personal Precautions: Wear gloves, goggles, and suitable lab coat; avoid inhalation and contact with skin and eyes
Environmental Precautions: Prevent material from entering drains or water courses, alert authorities if contamination occurs
Spill Cleanup Methods: Gather spilled material using inert absorbents like sand or vermiculite, collect in a suitable container for disposal, ventilate area, wash surfaces after cleanup
Handling: Use in well-ventilated area, minimize dust and vapor formation, avoid contact with skin and eyes, keep containers tightly closed
Hygiene Measures: Wash face, hands, and arms thoroughly after use, change contaminated clothing
Storage: Store in original container, keep tightly closed in dry, cool, well-ventilated area, avoid direct sunlight and sources of heat, maintain separation from incompatible materials like strong acids and oxidizing agents
Engineering Controls: Use local exhaust ventilation, fume hood, or chemical resistant enclosure
Personal Protection: Chemical-resistant gloves (nitrile or neoprene), safety goggles with side shields, protective clothing, appropriate respiratory mask for dusts and organic vapors
Exposure Limits: No established occupational exposure limits for this compound, maintain exposures as low as possible
Environmental Controls: Maintain closed systems or use emission controls to minimize exposure and environmental contamination
Appearance: White to off-white solid
Odor: Slight aromatic
Molecular Weight: 201.15 g/mol
Melting Point: Approx. 52–55°C
Boiling Point: Approx. 200°C (estimated, decomposition may occur before boiling)
Density: Not determined precisely, expected 1.35–1.45 g/cm³
Solubility: Poorly soluble in water, soluble in organic solvents such as dimethyl sulfoxide, acetone, and ethanol
pH: Not applicable (non-aqueous solid)
Flash Point: >120°C (estimated)
Partition Coefficient (Log Kow): Estimated 2.0–3.0
Chemical Stability: Stable under normal storage and handling conditions
Incompatible Materials: Strong acids, strong oxidizers, strong bases
Hazardous Reactions: No hazardous polymerization expected
Decomposition Products: May produce toxic fumes of hydrogen fluoride, carbon oxides, nitrogen oxides when heated to decomposition
Conditions to Avoid: Extreme temperatures, sources of ignition, contact with incompatible substances
Acute Toxicity: Harmful if swallowed (estimated LD50 oral, rat: 300–1000 mg/kg)
Skin Corrosion/Irritation: Causes skin irritation on contact (animal tests; redness, itching possible)
Serious Eye Damage/Irritation: Causes eye irritation (redness, watering, stinging reported in accidental exposures)
Respiratory Sensitization: Dust or vapors may irritate airways, coughing or shortness of breath possible
Chronic Effects: Prolonged or repeated exposure may cause dermatitis or respiratory irritation, not known to be carcinogenic or mutagenic
Additional Toxicity Data: No reproductive toxicity or sensitization data available, recommendations based on structural analogues and known chemical behavior
Aquatic Toxicity: Not expected to be highly toxic to aquatic organisms, but harmful effects possible at elevated concentrations, limited published data
Persistence: Moderately persistent, expected to degrade slowly in soil and water, breakdown products may include trifluoroacetic acid
Mobility: Low mobility in soil, tends to bind to sediments
Bioaccumulation: Moderate potential for bioaccumulation, log Kow indicates risk to some organisms
Other Adverse Effects: Avoid environmental release due to persistence and potential effects on aquatic life
Waste Handling: Collect waste in suitable, clearly labeled containers, avoid dust formation, do not mix with incompatible waste streams
Disposal Methods: Dispose by incineration in chemical waste incinerators equipped with afterburner and scrubber, dispose in accordance with local, regional, and national regulations
Contaminated Packaging: Empty containers should be triple-rinsed and disposed according to official procedures, never reuse containers for other purposes
UN Number: Not assigned for this compound
UN Proper Shipping Name: Not regulated as dangerous goods by international transport regulations
Transport Hazard Class: Not classified as hazardous for transport
Packing Group: Not regulated
Special Precautions: Secure containers tightly, prevent breakage or spillage, communicate hazards to carriers and handlers by providing SDS during shipment
Environmental Hazards: Not a marine pollutant according to international shipping guidelines
USA (TSCA): Listed or exempt
EU (REACH): Registration status depends on tonnage and importer
Canada (DSL): Check for inclusion or reporting requirements
Japan (ENCS): Confirm registration status
Other Relevant Regulations: Subject to workplace and consumer safety laws regarding hazardous substances, labeling and handling standards apply
Labelling Requirements: Follows GHS labeling with appropriate hazard pictograms and statements; employers expected to instruct workers in safe handling and emergency measures
