Chlorobutanol (Chlorobutanol hemihydrate / Anhydrous: 1,1,1-Trichloro-2-methyl-2-propanol; CAS 76-86-8)
1. Basic Identification
IUPAC Name: 1,1,1-trichloro-2-methylpropan-2-ol
Common Name: Chlorobutanol, Chlorbutanol, Trichlorotert-butanol
EINECS No.: 200-995-1
MDL No.: MFCD00004453
Molecular Formula: \(\boldsymbol{C_4H_7Cl_3O}\)
Molecular Weight: 177.46
SMILES: CC(C)(O)C(Cl)(Cl)Cl
UN Number: Not classified dangerous goods
HS Code: 2905590090
Hazard Classification: GHS irritant only, non-dangerous goods for transport
Chemical Category: Halogenated tertiary alcohol, pharmaceutical preservative, bacteriostatic agent, ophthalmic excipient, cosmetic antibacterial additive, solvent stabilizer
2. Physical & Chemical Properties
Appearance
White crystalline powder or granular crystal, mild camphor-like odor; hemihydrate form is common commercial grade.
Physical Constant Table (anhydrous)
| Parameter | Standard Value | Remarks |
| Melting Point | 95–97 ℃ | Melts into clear oily liquid above melting point |
| Boiling Point | Decomposes above 160 ℃ | No normal boiling point, thermally unstable at high temperature |
| Density (solid 20℃) | 1.43 g/cm³ |
|
| Closed Cup Flash Point | >110 ℃ | Non-flammable, low fire risk |
| Water Solubility | Slightly soluble in cold water, soluble in hot water |
|
| Organic Miscibility | Freely soluble in ethanol, isopropanol, acetone, ether, glycerin, propylene glycol |
|
| pH (saturated aqueous solution) | Slightly acidic (pH 4.5–5.5) |
|
Core Chemical Characteristics
- Sterically hindered tertiary alcohol structure
Stable under neutral/weak acidic environment; decomposes under strong alkali or high temperature to release hydrogen chloride gas. - Broad-spectrum bacteriostatic & fungicidal activity
Effective against gram-positive bacteria, yeast and mold; widely used as low-concentration preservative in eye drops, injections and cosmetics. - Antioxidant & stabilizer function
Inhibits oxidation degradation of active ingredients in liquid pharmaceutical formulations, prevents solvent discoloration. - Incompatible hazardous materials: Strong sodium hydroxide/potassium hydroxide, concentrated strong alkalis, strong oxidants, heavy metal salts
3. Export Industrial Quality Specifications (Pharma Grade, mainstream export)
| Test Item | Standard Spec | Test Method |
| Chlorobutanol (anhydrous basis) | ≥99.0 % | HPLC |
| Moisture (hemihydrate grade) | 4.5–5.5 % | Karl Fischer Titration |
| Free Chloride Ion | ≤0.05 % | Silver nitrate titration |
| Residual Organic Solvents | Meet USP/EP limit | GC |
| Melting Range (anhydrous) | 95–97 ℃ | Capillary melting point apparatus |
| Sulfated Ash | ≤0.10 % | Gravimetry |
| Heavy Metals (Pb, As, Cd, Hg) | ≤10 ppm | AAS / ICP |
| Appearance | Uniform white crystalline powder, no yellow discoloration | Visual Inspection |
Cosmetic Special Grade
Low heavy metal, low irritation index, compliant with cosmetic raw material regulations.
4. Main Industrial Applications
4.1 Pharmaceutical Industry (Core Application)
- Preservative & bacteriostatic agent for ophthalmic preparations (eye drops, contact lens care liquid), nasal drops, injectable liquid formulations; low irritation to mucous membranes.
- Antimicrobial excipient in oral liquid, topical cream and ointment; inhibits mold and bacterial reproduction during shelf storage.
- Mild sedative auxiliary raw material for veterinary medicine, local anesthetic additive.
4.2 Cosmetic & Personal Care Industry
- Broad-spectrum preservative for toner, essence, cream, mask and water-based cosmetics; replaces parabens for mild formula systems.
- Antifungal stabilizer for plant extract skincare raw materials, prevents liquid mold growth.
4.3 Fine Chemical & Other Fields
- Stabilizer for ether, chloroform and other organic solvents; inhibits peroxide generation during long-term storage.
- Analytical reagent, bacteriostatic additive for biological culture medium.
5. Toxicology, Health Hazards & First Aid
Toxicity Profile
- Acute Oral LD50 (Rat): 2100–3100 mg/kg (Category 4 harmful if swallowed)
- Dermal hazard: Mild irritant; long-term continuous contact causes slight skin dryness and erythema, no corrosiveness.
- Inhalation hazard: Crystal dust irritates nasal and throat mucosa, causes transient cough.
- Eye hazard: Solid dust produces temporary stinging and conjunctival redness, no permanent corneal damage.
- Environmental hazard: Low toxicity to aquatic organisms, readily biodegradable.
Exposure Symptoms
- Inhalation of dust: Slight dry throat, transient cough
- Skin contact: Mild dry, itchy red rash after long-time contact
- Eye splash: Temporary burning, eye redness
- Oral ingestion: Mild nausea, abdominal distension without severe organ damage
Complete First-Aid Procedures
- Inhalation: Transfer victim to ventilated fresh air and rest, gargle with clean water.
- Skin Contact: Remove contaminated clothes, wash skin with soap and running cold water for 10–15 minutes.
- Eye Contact: Force open eyelids, continuously flush eyes with clean cold water ≥10 minutes.
- Oral Intake: Drink plenty of warm water or milk for dilution, observe discomfort; seek medical help if nausea persists.
6. Storage, Handling & Incompatibility Rules
Mandatory Storage Conditions
- Warehouse classification: General organic chemical warehouse, separate storage from strong alkalis and strong oxidants.
- Temperature control: Store at 5–30 ℃, cool dark warehouse, avoid high temperature heating to prevent decomposition.
- Sealing requirement: 25kg composite paper drum with inner PE liner fully sealed to prevent moisture absorption and odor loss.
- Shelf life: 24 months under intact sealed packaging.
Strictly Separated Incompatible Materials
Caustic soda flakes, potassium hydroxide, hydrogen peroxide, potassium permanganate.
Safe Operation Specifications
- Operators wear ordinary nitrile gloves and safety goggles; dust mask required for grinding and feeding operations.
- Prevent crystal dust from scattering; clean small leakage with dry sand and collect waste solid into plastic barrels.
7. Export Packaging & Transportation Regulations
Standard Export Packaging Modes
- Pharma cosmetic grade: 25kg composite paper drum with inner PE bag
- Lab reagent small batch: 1kg / 5kg plastic bottle with shockproof carton outer packaging
Transport Compliance
Non-dangerous goods, ordinary general cargo sea/land transport, no UN dangerous goods label required
Full Export Document Package
- COA Certificate of Analysis
- GHS MSDS / SDS
- TDS Technical Data Sheet
- USP/EP Certificate (pharmaceutical grade)
- Cosmetic raw material safety test report
8. GHS Global Hazard Label Statements
Signal Word: Warning
Hazard Statements:
H315 Causes skin irritation
H319 Causes serious eye irritation
H335 May cause respiratory irritation
Precautionary Statements:
P261 Avoid breathing crystalline dust
P280 Wear protective gloves and eye protection
P305+P351+P338 IF IN EYES: Rinse continuously with water for several minutes
P403+P235 Store in cool, ventilated warehouse, tightly sealed
P501 Dispose of waste crystal in accordance with local waste chemical regulations
9. Fire Emergency Disposal Plan
Approved Fire Extinguishing Agents
Dry powder, CO₂, alcohol-resistant foam, water mist
Forbidden Agents: No special forbidden extinguishing medium
Fire Site Operation Steps
- Evacuate personnel to upwind area, isolate fire zone.
- Cool surrounding packaging drums with water mist to avoid thermal decomposition.
- Collect solid residue waste to prevent random flow into sewer and water bodies.
10. Printable Export COA Template (Pharma Hemihydrate Grade)
CERTIFICATE OF ANALYSIS
Product Name: Chlorobutanol (Chlorbutanol Hemihydrate)
CAS No.: 76-86-8
Grade: Export Pharmaceutical Grade
Batch No.: ____________
Net Weight: 25kg/drum
Manufacture Date: ____________
| Test Item | Standard Spec | Test Result | Test Method |
| Chlorobutanol (anhydrous) | ≥99.0 % |
| HPLC |
| Moisture (hemihydrate) | 4.5–5.5 % |
| Karl Fischer Titration |
| Free Chloride Ion | ≤0.05 % |
| Silver Nitrate Titration |
| Melting Point (anhydrous base) | 95–97 ℃ |
| Capillary Melting Point Apparatus |
| Sulfated Ash | ≤0.10 % | Gravimetry |
|
| Heavy Metals (Pb+As+Cd+Hg) | ≤10 ppm | ICP |
|
| Appearance | Uniform white crystalline powder without yellow discoloration | Visual Inspection |
|
Conclusion: This batch complies with export pharmaceutical standard of Chlorobutanol.
Inspector Signature: ____________
Issuance Date: ____________
11. E-commerce Listing Copy (Alibaba / Echemi Direct Use)
Product Title
Chlorobutanol Chlorbutanol CAS 76-86-8 99% White Crystal Pharma Preservative Eye Drop Contact Lens Solution Antibacterial Agent Cosmetic Mold Inhibitor Solvent Stabilizer
Short Description
Chlorobutanol (C₄H₇Cl₃O, CAS 76-86-8) white crystalline mild halogenated tertiary alcohol, broad-spectrum bacteriostatic preservative compliant with USP/EP standards. Mainly used for ophthalmic liquid, injection and water-based cosmetic anti-mold anti-bacterial additive, also ether solvent stabilizer. Non-dangerous general chemical, full COA & MSDS documents for bulk export.
Full Description
Chlorobutanol is a mild low-irritation halogenated tertiary alcohol bacteriostatic agent, supplied as white crystalline hemihydrate powder with ≥99% effective content. It has broad inhibitory effect on gram-positive bacteria, yeast and mold, featuring low mucous membrane irritation, stable performance in neutral and weak acid formulations, widely adopted in high-end pharmaceutical and mild skincare cosmetic systems, and also used as peroxide inhibitor for organic solvent storage. It decomposes under strong alkaline high temperature, requiring cool and airtight storage.
Core downstream application sectors: preservative for eye drops, contact lens care fluid and nasal pharmaceutical preparations; anti-mold stabilizer for toner, facial cream and mask cosmetics; antibacterial auxiliary for topical ointment and oral liquid; antioxidant stabilizer for chloroform, ether organic solvents; biological culture medium bacteriostatic additive. We supply USP/EP pharmaceutical grade and cosmetic low-heavy-metal special grade.
Packed in 25kg PE lined composite paper drums for full-container sea freight. Classified as ordinary non-dangerous goods for general sea transport, we provide complete COA, MSDS, TDS and pharmacopoeia compliance certificates for long-term bulk supply to pharmaceutical factories, cosmetic raw material manufacturers and fine chemical solvent enterprises.
