tert-Butyl Chloride (2-Chloro-2-methylpropane)
1. Basic Identification
CAS No.: 507-20-0
IUPAC Name: 2-Chloro-2-methylpropane
Abbreviation: t-BuCl, TBC
Synonyms: tert-Butyl chloride, Trimethylchloromethane, Chloro-tert-butane
EINECS No.: 208-066-4
MDL No.: MFCD00000816
Linear Formula: \(\mathbf{(CH_3)_3CCl}\)
Molecular Formula: \(\mathbf{C_4H_9Cl}\)
Molecular Weight: 92.57
SMILES: CC(C)(C)Cl
UN Number: UN 1127
HS Code: 2903199090
Hazard Classification: Class 3 Highly Flammable Liquid, Packing Group II
Chemical Category: Tertiary aliphatic alkyl halide, highly reactive alkylating intermediate for organic synthesis
Structural Formula of tert-Butyl Chloride
2. Physical & Chemical Properties
Appearance
Colorless transparent mobile liquid with mild characteristic alkyl halide odor; clear and free of sediment under anhydrous sealed storage.
Physical Constants
| Parameter |
Standard Value |
Remarks |
| Melting Point |
-25.4 ~ -28 ℃ |
Remains liquid under normal warehouse temperature |
| Boiling Point |
50.7–52 ℃ (760 mmHg) |
Low boiling, extremely volatile |
| Density (20 ℃) |
0.842–0.844 g/mL |
Lighter than water |
| Refractive Index \(n_{20/D}\) |
1.384–1.386 |
Standard purity inspection index |
| Closed Cup Flash Point |
-18 ~ -27 ℃ |
Extremely highly flammable liquid |
| Autoignition Temperature |
540 ℃ |
High self-ignition temperature |
| Explosion Limit in Air (V/V) |
1.8 % ~ 10.1 % |
Wide explosive range, severe fire risk in confined space |
| Vapor Pressure (20 ℃) |
350 hPa / 266 mmHg |
Strong volatility, vapor density 3.2 (heavier than air, accumulates at low ground) |
| Water Solubility (25 ℃) |
Slightly soluble (0.04 g/100 mL) |
Insoluble in cold water, no hydrolysis under neutral cold condition |
| Organic Solvent Miscibility |
Fully miscible with ethanol, methanol, acetone, ethyl acetate, toluene, xylene, chloroform, alkanes, ether |
|
Core Chemical Characteristics
- Tertiary carbon-chlorine bond, extremely prone to form tert-butyl carbocation (\(\mathbf{(CH_3)_3C^+}\))
Under polar solvent, heating or weak Lewis acid catalysis, rapidly undergoes SN1 nucleophilic substitution and E1 elimination reactions.
- Typical tert-butyl alkylating reagent
Introduce tert-butyl group to aromatic rings (Friedel-Crafts alkylation), phenols, amines, alcohols; core building block for tert-butyl substituted fine chemicals.
- Elimination reaction
Heated with strong base (NaOH/KOH alcohol solution) generates isobutylene (2-methylpropene), important monomer raw material.
- Hydrolysis feature
Slow hydrolysis in neutral water; rapid hydrolysis under heating / acidic aqueous solution to produce tert-butanol and HCl gas, fumes in humid air.
- Incompatible hazardous materials
Strong oxidants, concentrated strong alkalis, Lewis acid catalysts (AlCl₃, FeCl₃), alkali metals, fine metal powders, peroxide initiators; mixing may trigger exothermic reaction, polymerization or explosion risk.
- Low stability under long-term air exposure; storage requires nitrogen sealing to avoid hydrolysis and discoloration.
3. Export Industrial Quality Specifications
Premium Industrial Grade (≥99.0%, mainstream export)
| Test Item |
Standard Spec |
Test Method |
| tert-Butyl Chloride Assay |
≥99.0 % |
GC-FID Gas Chromatography |
| Isobutylene Impurity |
≤0.20 % |
GC |
| tert-Butanol Residual |
≤0.10 % |
GC |
| Moisture Content |
≤0.05 % |
Karl Fischer Titration |
| Free Acid (as HCl) |
≤0.005 % |
Potentiometric titration |
| Color (APHA/Hazen) |
≤10 |
Platinum-Cobalt Colorimetry |
| Distillation Range (50–53 ℃) |
≥95 vol% |
Atmospheric distillation test |
| Evaporation Residue |
≤0.01 % |
Gravimetric drying |
| Appearance |
Colorless clear liquid without turbidity or sediment |
Visual Inspection |
High-Purity Pharma / Lab Reagent Grade (≥99.5%)
Ultra-low olefin and alcohol impurities, moisture <20 ppm, nitrogen light-proof sealed packaging, dedicated to chiral API and peptide side-chain alkylation synthesis.
4. Main Industrial Applications
4.1 Pharmaceutical & Peptide Synthesis (High-Value Core Field)
- Tert-butyl alkylating reagent for heterocyclic APIs, antibiotics, cardiovascular and anti-inflammatory drugs; introduce steric hindrance tert-butyl group to improve drug metabolic stability.
- Side-chain modification reagent in solid-phase peptide synthesis; synthesize tert-butyl protected amino acid fragments via substitution reaction.
- Raw material for tert-butyl ether/ester drug intermediates, deprotection precursor of Boc protecting groups.
4.2 Agrochemical Intermediates
- Friedel-Crafts alkylation raw material for tert-butyl substituted herbicides, fungicides and insecticides; tert-butyl group enhances lipid solubility and crop uptake efficiency.
- Synthesis of plant growth regulator and pesticide synergist intermediates.
4.3 Dye, Fragrance & Fine Chemical Industry
- Raw material for tert-butyl substituted disperse dyes, vat dyes and fluorescent pigments; adjust dye color fastness and sublimation resistance.
- Synthesis of synthetic musk, perfume tert-butyl aromatic flavor intermediates.
4.4 Polymer & Additive Industry
- Friedel-Crafts alkylation monomer for phenolic resin, polyolefin modifier; produce tert-butyl phenol antioxidant raw material.
- Raw material to synthesize isobutylene via elimination reaction, feedstock for butyl rubber and polyisobutylene.
4.5 Laboratory Universal Organic Synthesis Reagent
Standard SN1 / E1 reaction teaching substrate; universal tert-butyl alkylation reagent for aromatic, alcohol and amine derivatization research.
5. Toxicology, Health Hazards & First Aid
Toxicity Profile
- Acute Oral LD50 (Rat): 2425 mg/kg (Harmful if swallowed, Category 4)
- Dermal LD50 (Rabbit): >2000 mg/kg (Low skin penetration toxicity)
- Inhalation hazard: Highly volatile anesthetic vapor; high concentration inhalation causes dizziness, drowsiness, central nervous system suppression, respiratory irritation.
- Environmental risk: Slightly toxic to aquatic life, volatile organic pollutant (VOC).
Exposure Symptoms
- Inhalation of vapor: Light-headedness, fatigue, nausea, throat irritation, narcosis under high concentration.
- Skin contact: Degreases skin barrier, causes dryness, mild erythema and itching.
- Eye splash: Stinging pain, conjunctival congestion, temporary blurred vision.
- Oral ingestion: Stomachache, vomiting, mild liver metabolic burden.
Complete First-Aid Procedures
- Inhalation: Move victim to fresh upwind air; maintain rest posture; supply oxygen if breathing difficulty occurs, send to hospital for observation.
- Skin Contact: Immediately strip contaminated clothes; rinse skin continuously with plenty of running clean water for ≥15 minutes.
- Eye Contact: Force open eyelids, flush eyes with room-temperature clean water for minimum 15 minutes; consult ophthalmologist if irritation persists.
- Oral Ingestion: Do NOT induce vomiting; drink large volume of clean water for dilution; urgent hospital treatment.
6. Storage, Handling & Incompatibility Rules
Mandatory Storage Conditions
- Warehouse classification: Dedicated Class 3 flammable liquid explosion-proof warehouse, independent partition separated from food, feed and oxidants.
- Temperature control: Ambient storage temperature ≤25 ℃; fully shaded to avoid sunlight and heating pipes (heat accelerates elimination to isobutylene).
- Sealing requirement: All drums nitrogen-sealed with PTFE gaskets to prevent volatile vapor leakage and atmospheric moisture hydrolysis.
- Static control: All transfer pipelines and pallets static grounded; only non-sparking copper tools allowed for loading/unloading operations.
- Shelf life: 12 months under original sealed packaging; re-test purity if drum has been opened for long-term storage.
Strictly Separated Incompatible Materials
Strong oxidants, concentrated mineral alkalis, Lewis acid catalysts, alkali metals, fine metal powders, edible raw materials and feed.
Safe Operation Specifications
- Operators wear nitrile chemical-resistant gloves, impact safety goggles and anti-static work clothes; wear activated carbon gas mask in poorly ventilated closed workshops.
- No smoking, open flame or friction sparks within 10m operation radius.
- Small liquid leakage: Absorb with dry inert sand or vermiculite, collect waste into sealed hazardous waste metal barrels for professional disposal; do not flush directly into sewer.
- Large bulk leakage: Build sand retaining dike to contain liquid flow, prevent infiltration into soil, river and sewage pipeline.
7. Export Packaging & Global Transportation Regulations
Standard Export Packaging Modes
- Industrial bulk liquid grade: 200L carbon steel sealed drum with PTFE leak-proof gaskets, nitrogen filled
- Medium batch goods: 25L plastic-lined iron drum
- Lab trial small package: 1L / 5L brown sealed glass bottle with anti-leak outer protective barrel
- Large-volume ocean shipment: 20ft stainless steel ISO tank container with static grounding device
UN Transport Compliance Rules
UN 1127, Class 3 Highly Flammable Liquid, Packing Group II
- Road transport: Vehicles fitted with exhaust flame arrestors, equipped with CO₂ and dry powder dual fire extinguishers; cargo compartment fully ventilated.
- Ocean shipment: Comply with IMDG Code flammable liquid dangerous goods rules; all drums affix flammable hazard labels, stacking height ≤2 layers.
- Loading ban: Absolutely forbidden mixed loading with oxidants, edible goods, feed and alkaline chemicals in the same container.
Full Export Document Package
- Batch Certificate of Analysis (COA)
- GHS-compliant MSDS / SDS
- Technical Data Sheet (TDS)
- Marine Dangerous Goods Declaration
- REACH compliance registration report
- Customs HS classification certification
8. GHS Global Hazard Label Statements
Signal Word: Danger
Hazard Statements:
H225 Highly flammable liquid and vapor
H302 Harmful if swallowed
H315 Causes skin irritation
H319 Causes serious eye irritation
H336 May cause drowsiness or dizziness
H412 Harmful to aquatic life with long lasting effects
Precautionary Statements:
P210 Keep away from heat, sparks, open flames, hot surfaces – No smoking
P261 Avoid breathing vapor/mist
P280 Wear protective gloves, eye protection
P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes
P403+P235 Store in a well-ventilated place. Keep cool and tightly closed.
9. Fire Emergency Disposal Plan
Approved Fire Extinguishing Agents
- Primary: Dry chemical powder fire extinguisher, carbon dioxide (CO₂) extinguisher
- Auxiliary: Alcohol-resistant foam fire extinguishing agent
Forbidden Agents
Direct high-pressure water jet (liquid floats on water surface and spreads flammable vapor range, aggravating fire diffusion)
Fire Site Operation Steps
- Evacuate all personnel to upwind safe zone, isolate fire area and cut all ignition sources.
- Continuously cool surrounding stacked drums with water mist to prevent thermal expansion rupture and vapor leakage.
- Collect all fire residue waste liquid and solid as hazardous waste for centralized incineration treatment.
10. Printable Export COA Template
CERTIFICATE OF ANALYSIS
Product Name: tert-Butyl Chloride (2-Chloro-2-methylpropane)
CAS No.: 507-20-0
Grade: Export Premium Industrial Grade
Batch No.: ____________
Net Weight: 200kg/drum
Manufacture Date: ____________
| Test Item |
Standard Spec |
Test Result |
Test Method |
| tert-Butyl Chloride Assay |
≥99.0 % |
|
GC Gas Chromatography |
| Isobutylene Impurity |
≤0.20 % |
|
GC |
| Residual tert-Butanol |
≤0.10 % |
|
GC |
| Moisture Content |
≤0.05 % |
|
Karl Fischer Titration |
| Free Acid (as HCl) |
≤0.005 % |
|
Potentiometric Titration |
| Color (APHA) |
≤10 |
|
Platinum-Cobalt Colorimetry |
| Appearance |
Colorless clear liquid without turbidity or sediment |
Visual Inspection |
|
Conclusion: This batch complies with export premium industrial standard of tert-Butyl Chloride.
Inspector Signature: ____________
Issuance Date: ____________
11. E-commerce Listing Copy (Direct for Alibaba / Echemi)
Product Title
tert-Butyl Chloride 2-Chloro-2-methylpropane TBC CAS 507-20-0 99% Colorless Highly Flammable Alkyl Halide Alkylation Intermediate for Pharmaceutical Peptide Agrochemical Dye Friedel-Crafts Reaction
Short Description
tert-Butyl Chloride (C4H9Cl, CAS 507-20-0) ≥99% low-boiling highly flammable tertiary alkyl halide liquid. Universal tert-butyl alkylating reagent for pharmaceutical API & peptide synthesis, agrochemical herbicide intermediates, tert-butyl substituted dyes and phenolic antioxidant raw material. Full set of UN1127 flammable dangerous goods export documents including COA, MSDS and TDS available for global bulk shipment.
Full Description
tert-Butyl Chloride (abbreviated TBC, IUPAC: 2-Chloro-2-methylpropane, CAS 507-20-0) is a reactive tertiary alkyl halide fine chemical supplied as colorless transparent volatile liquid with GC purity ≥99.0%. Its tertiary C-Cl bond easily generates tert-butyl carbocation, enabling efficient Friedel-Crafts alkylation and nucleophilic substitution to introduce tert-butyl steric hindrance groups into target molecules.
Core downstream application sectors: tert-butyl modification reagent for heterocyclic pharmaceutical APIs and solid-phase peptide amino acid fragments; agrochemical tert-butyl herbicide/fungicide synthetic precursor; aromatic disperse dye and synthetic musk flavor intermediate; raw material for isobutylene and phenolic rubber antioxidant; laboratory standard SN1/E1 organic synthesis teaching reagent. We supply standard industrial bulk grade and ultra-low impurity high-purity reagent grade for pharmaceutical fine synthesis.
Packed in nitrogen-sealed anti-rust steel drums for full-container sea freight. Classified as UN1127 Class 3 highly flammable dangerous goods, we provide complete customs clearance certification documents to support stable long-term sea and land delivery worldwide.
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