Chlorobutanol structure
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Common Name | Chlorobutanol | ||
|---|---|---|---|---|
| CAS Number | 57-15-8 | Molecular Weight | 177.457 | |
| Density | 1.4±0.1 g/cm3 | Boiling Point | 167.0±0.0 °C at 760 mmHg | |
| Molecular Formula | C4H7Cl3O | Melting Point | ~78 °C | |
| MSDS | N/A | Flash Point | 61.8±25.9 °C | |
Use of ChlorobutanolChlorobutanol is a pharmaceutical preservative with sedative-hypnotic actions. Chlorobutanol is active against a wide variety of Gram-positive and Gram-negative bacteria, and several mold spores and fungi[1][2]. |
Summary: 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, also known as chlorobutanol, has the CAS number 57-15-8. Its molecular formula is C4H7Cl3O and molecular weight is 177.457. Primarily used as a pharmaceutical raw material, such as preservatives, antiemetics, and local analgesics. For research-use only, not for medical or clinical usage.
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate |
|---|---|
| Synonym | More Synonyms |
This table contains bioactivity, target information and biological‑assay experimental data of this compound.
| Description | Chlorobutanol is a pharmaceutical preservative with sedative-hypnotic actions. Chlorobutanol is active against a wide variety of Gram-positive and Gram-negative bacteria, and several mold spores and fungi[1][2]. |
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| Related Catalog | |
| References |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.4±0.1 g/cm3 |
|---|---|
| Boiling Point | 167.0±0.0 °C at 760 mmHg |
| Melting Point | ~78 °C |
| Molecular Formula | C4H7Cl3O |
| Molecular Weight | 177.457 |
| Flash Point | 61.8±25.9 °C |
| Exact Mass | 175.956253 |
| PSA | 49.69000 |
| LogP | 2.07 |
| Vapour Pressure | 0.6±0.6 mmHg at 25°C |
| Index of Refraction | 1.491 |
| Stability | Stable. Generates toxic fumes on combustion. |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
Synonym:beta,beta,beta-Trichloro-tert-butyl alcohol hemihydrate; Trichloro-tert-butanol hemihydrate; Acetone chloroform hemihydrate; Chlorobutanol; Chloretone (Parke, Davis); Coliquifilm (Allergan); Methaform; Sedaform Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
Risk Phrases: 22 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW
Harmful if swallowed. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause respiratory tract irritation. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid. Skin: In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse. Ingestion: If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid. Inhalation: If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Notes to Physician: Treat symptomatically and supportively. Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. This material in sufficient quantity and reduced particle size is capable of creating a dust explosion. Runoff from fire control or dilution water may cause pollution. Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 57-15-8: CAS# 6001-64-5: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to minimize contact with skin. Respirators: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Powder Color: white Odor: camphor pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 167 deg C @ 760 mm Hg Freezing/Melting Point: 75-79 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: >167 deg C Solubility in water: 2.5 g/l @ 20C Specific Gravity/Density: Molecular Formula: C4H7Cl3O.0.5H2O Molecular Weight: 186.47 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Substance sublimes readily. Conditions to Avoid: Dust generation, excess heat. Incompatibilities with Other Materials: Strong oxidizing agents, strong alkalies. Hazardous Decomposition Products: Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 57-15-8: UC0175000 CAS# 6001-64-5 unlisted. LD50/LC50: CAS# 57-15-8: Draize test, rabbit, eye: 9180 ug/30S Mild; Draize test, rabbit, skin: 850 ug Mild; Oral, mouse: LD50 = 150 mg/kg; Oral, rat: LD50 = 510 mg/kg. CAS# 6001-64-5. Oral, rabbit, LDLo: 213 mg/kg. Carcinogenicity: 2-Propanol, 1,1,1-trichloro-2-methyl- - Not listed by ACGIH, IARC, or NTP. 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XN Risk Phrases: R 22 Harmful if swallowed. Safety Phrases: WGK (Water Danger/Protection) CAS# 57-15-8: 2 CAS# 6001-64-5: No information available. Canada CAS# 57-15-8 is listed on Canada's DSL List. CAS# 57-15-8 is not listed on Canada's Ingredient Disclosure List. CAS# 6001-64-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 57-15-8 is listed on the TSCA inventory. CAS# 6001-64-5 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATAACUTE TOXICITY DATA
MUTATION DATA
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This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Hazard Codes | Xn |
|---|---|
| Risk Phrases | R22:Harmful if swallowed. R36/37/38:Irritating to eyes, respiratory system and skin . |
| Safety Phrases | S26-S36/37/39 |
| WGK Germany | 3 |
| HS Code | 2905143000 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
|
~%
Chlorobutanol CAS#:57-15-8 |
| Literature: Journal of the American Chemical Society, , vol. 87, # 3 p. 681 - 682 |
|
~66%
Chlorobutanol CAS#:57-15-8 |
| Literature: Struebing, Baerbel; Jeroschewski, Paul; Deutsch, Angelika Zeitschrift fuer Chemie (Stuttgart, Germany), 1980 , vol. 20, # 12 p. 442 - 443 |
|
~83%
Chlorobutanol CAS#:57-15-8 |
| Literature: Bal'on, Ya. G.; Shul'man, M. D.; Vakulenko, L. I. Journal of Organic Chemistry USSR (English Translation), 1989 , vol. 25, # 7.1 p. 1231 - 1237 Zhurnal Organicheskoi Khimii, 1989 , vol. 25, # 7 p. 1369 - 1376 |
|
~%
Chlorobutanol CAS#:57-15-8 |
| Literature: Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 142, p. 133 Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 143, p. 1223 Chem. Zentralbl., , vol. 77, # II p. 1178 |
|
~%
Chlorobutanol CAS#:57-15-8 |
| Literature: Roczniki Farm., vol. 2, p. 99 Chem. Zentralbl., , vol. 95, # II p. 304 |
|
~%
Chlorobutanol CAS#:57-15-8 |
| Literature: Chemische Berichte, , vol. 14, p. 2451 |
|
~%
Chlorobutanol CAS#:57-15-8 |
| Literature: Journal of the American Pharmaceutical Association (1912-1977), , vol. 28, p. 492 Chem. Zentralbl., , vol. 110, # II p. 4464 |
|
~%
Chlorobutanol CAS#:57-15-8 |
| Literature: DE151188 ; |
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 9 | |
|---|---|
| DownStream 10 | |
This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2905143000 |
|---|
This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| tert-Trichlorobutyl alcohol |
| MFCD00004461 |
| 1,1,1-Trichloro-2-methylpropan-2-ol |
| chlorobutanol |
| 1,1,1-Trichloro-2-methyl-2-propanol |
| Trichloro-tert-butanol |
| EINECS 200-317-6 |
| Trichloro-t-butyl alcohol |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the safety information for 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate? |
| A: Safety information for 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate: S26-S36/37/39. |
| Q: What is the molecular formula of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate? |
| A: Molecular formula of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate is C4H7Cl3O. |
| Q: What is the boiling point of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate? |
| A: Boiling point of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate is 167.0±0.0 °C at 760 mmHg. |
| Q: What English synonyms does 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate have? |
| A: English synonyms of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate: tert-Trichlorobutyl alcohol, MFCD00004461, 1,1,1-Trichloro-2-methylpropan-2-ol, chlorobutanol, 1,1,1-Trichloro-2-methyl-2-propanol, Trichloro-tert-butanol, EINECS 200-317-6, Trichloro-t-butyl alcohol. |
| Q: What is the English name of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate? |
| A: The English name of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate is 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate. |
| Q: What is the polar surface area (PSA) of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate? |
| A: Polar surface area (PSA) of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate is 49.69000. |
| Q: What are the upstream materials of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate? |
| A: Related upstream materials(CAS) of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate: 3294-57-3;67-64-1;56-23-5;67-66-3;75-16-1;917-64-6;76-02-8;512-47-0;7664-93-9. |
| Q: What is the LogP of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate? |
| A: LogP of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate is 2.07. |
| Q: What are the uses of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate? |
| A: Main uses of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate: Chlorobutanol is a pharmaceutical preservative with sedative-hypnotic actions. Chlorobutanol is active against a wide variety of Gram-positive and Gram-negative bacteria, and several mold spores and fungi[1][2]. |
| Q: What are the downstream products of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate? |
| A: Related downstream products(CAS) of 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate: 151598-88-8;17496-14-9;943-45-3;513-37-1;17431-97-9;22421-97-2;18672-04-3;79-41-4;587-11-1;53498-62-7. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| Dayang Chem (Hangzhou) Co., Ltd. |
| Henan Tianfu Chemical Co., Ltd. |